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Structure-activity relationships

" in MedChemExpress (MCE) Product Catalog:

50

Inhibitors & Agonists

2

Screening Libraries

5

Biochemical Assay Reagents

6

Peptides

1

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Products

1

Isotope-Labeled Compounds

Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-W008003
    2-Hydroxybenzimidazole

    		Cytochrome P450 Others
    2-Hydroxybenzimidazole is an inactive compound targeting CYP1A1 and is mainly used as a control compound in the structure-activity relationship study of benzimidazole derivatives. 2-Hydroxybenzimidazole does not have the ability to induce CYP1A1 expression like its thiol or amino substituted derivatives .
    2-Hydroxybenzimidazole
  • HY-P1704
    Cyclosporin E

    11-Demethylcyclosporin A

    		 Biochemical Assay Reagents Infection
    Cyclosporin E (11-Demethylcyclosporin A) is a cyclic oligopeptide that can be isolated from fungi such as TTrichoderma polysporum and other imperfect fungi. Cyclosporin E belongs to the Cyclosporins family. Cyclosporin E can be used for studying the structure-activity relationships and molecular dynamic properties of cyclosporin compounds. As a structural control compound, Cyclosporin E holds significant research value in the fields of medicinal chemistry and biophysics .
    Cyclosporin E
  • HY-W141610
    KBIP

    		Biochemical Assay Reagents Others
    KBIP is used to study the structure-activity relationships with several potent and selective analogues .
    KBIP
  • HY-124127
    Allylpyrocatechol

    		Parasite Others
    Allylpyrocatechol is a compound with antimalarial activity isolated from plants. Its antimalarial activity in vitro and in vivo has been verified, and structure-activity relationship analysis of its analogs has also been performed.
    Allylpyrocatechol
  • HY-W011231
    DHP-050

    		Calcium Channel Cardiovascular Disease
    DHP-050 is a Felodipine (HY-B0309) analog. DHP-050 can be used to study the structure-activity relationship of 1,4-dihydropyridine (DHP) compounds .
    DHP-050
  • HY-121623
    VU0359516

    		Others Others
    VU0359516 is a compound that modulates mGluR4 activity, obtained through structure-activity relationship analysis of mGluR4 positive allosteric modulators, with improved potency and efficacy, as well as selectivity for mGluR4.
    VU0359516
  • HY-176545
    Z-MAL

    		HDAC Sirtuin Others
    Z-MAL is a highly efficient and broad-spectrum HDAC substrate. Z-MAL exhibits high conversion activity for class I, II histone deacetylases, and class III SIRT1. Z-MAL can be used in studies on the structure-activity relationship, subtype selectivity, and inhibitor screening of HDAC .
    Z-MAL
  • HY-W125014
    Octahydrocyclopenta[c]pyrrole

    		Drug Intermediate
    Octahydrocyclopenta[c]pyrrole is a multifunctional organic compound with significant biological activity and compound development potential. Octahydrocyclopenta[c]pyrrole has shown good application prospects in the fields of anti-inflammatory, anti-tumor and neuroprotection. The unique structure-activity relationship of Octahydrocyclopenta[c]pyrrole provides new ideas for the design of new drugs.
    Octahydrocyclopenta[c]pyrrole
  • HY-P2138
    U-85548E

    		HIV Protease Others
    U-85548E is an HIV protease inhibitor with nanomolar affinity for HIV-1 aspartic protease. By studying its structure-activity relationship, a potent nanomolar inhibitor with inhibitory effects on both HIV-1 and HIV-2 proteases was designed, and its binding mode was studied by X-ray crystallography and molecular modeling.
    U-85548E
  • HY-124221
    Radamide

    		Endogenous Metabolite Cancer
    Radamide is an inhibitor of Grp94 with anti-migratory activity. Radamide is used to inhibit Grp94-related diseases such as glaucoma, cancer metastasis, and multiple myeloma. Radamide exhibits selective inhibitory activity by acting on the specific structure of Grp94. Radamide derivatives show better potency and selectivity in improved structure-activity relationship studies .
    Radamide
  • HY-126230
    PAT-494

    		Endogenous Metabolite Others
    PAT-494 is an ATX inhibitor with significant activity in biochemical and plasma assays. PAT-494 can reduce LPA levels in rat plasma through oral administration. The structure-activity relationship study of PAT-494 shows that its binding mode with ATX is novel and it can effectively occupy the hydrophobic pockets and channels of ATX .
    PAT-494
  • HY-103513
    GABAA receptor agent 2

    		GABA Receptor Others
    GABAA receptor agent 2 (compound 13) is a compound used to study the structure and orthosteric ligand binding of GABA(A) receptors. The relevant model of GABAA receptor agent 2 can be used to understand the details of orthosteric ligand binding, and a detailed binding mode hypothesis was created through structure-activity relationships with two homologous series of orthosteric GABA(A)R antagonists.
    GABAA receptor agent 2
  • HY-157928
    Keap1-Nrf2-IN-18

    		Keap1-Nrf2 Inflammation/Immunology
    Keap1-Nrf2-IN-18 (Compound 22) is an orally active Keap1-Nrf2 protein-protein interaction (PPI) inhibitor with good pharmacokinetics (PK) profiles and more potent in vivo activities in rats. Keap1-Nrf2-IN-18 has the strongest inhibitory activity in structure−activity relationship (SAR) study (KD = 0.0029 μM) .
    Keap1-Nrf2-IN-18
  • HY-124424
    VU0071063

    		Potassium Channel Others Neurological Disease
    VU0071063 is a potent and specific Kir6.2/SUR1 opener (EC50=7.44 μM) and can be used for investigating Kir6.2/SUR1 expressed in the pancreas and brain. VU0071063 inhibits insulin secretion by inducing hyperpolarization of β-cell membrane potential. VU0071063 chemotype has a very steep structure-activity relationships .
    VU0071063
  • HY-116264
    CatB-IN-1

    		Ser/Thr Protease Cancer
    CatB-IN-1 is an enzyme inhibitor with significant inhibitory activity against tumor invasion. CatB-IN-1 may reduce the invasiveness of tumor cells by regulating intracellular protein metabolism. CatB-IN-1 demonstrates effective anti-invasive ability in cell models and can significantly reduce the invasive ability of MCF-10A neoT cells. The structure-activity relationship study of CatB-IN-1 shows that its design can target multiple functions of cat hepsin B .
    CatB-IN-1
  • HY-120864
    SEN461

    		Wnt Cancer
    SEN461 is a potent and orally active Wnt pathway inhibitor. SEN461 shows effective anti-tumor activity and can be used for GBM research .
    SEN461
  • HY-176736
    CDK9-IN-40

    		CDK Apoptosis Cancer
    CDK9-IN-40 is a potent and orally active CDK9 inhibitor with an IC50 of 5.5 nM. CDK9-IN-40 shows high selectivity for CDK9 versus CDK1, CDK2, CDK4, and CDK6, respectively. CDK9-IN-40 can arrest cell cycle, induce cell apoptosis and inhibit tumor growth. CDK9-IN-40 exhibits strong anti-cancer activity .
    CDK9-IN-40
  • HY-176735
    FLT3/IRAK4-IN-1

    		IRAK FLT3 Apoptosis Cancer
    FLT3/IRAK4-IN-1 is a selective FLT3/IRAK4 inhibitor with the remarkable activity towards FLT3-WT (IC50 = 1.95 nM), FLT3-D835Y (IC50 = 3.22 nM) and IRAK4 (IC50 = 53.72 nM). LT3/IRAK4-IN-1 has relatively low toxicity to normal bone marrow cells, can effectively promote cell apoptosis, and has the potential to overcome drug resistance. FLT3/IRAK4-IN-1 can be used for research on acute myeloid leukemia (AML) .
    FLT3/IRAK4-IN-1
  • HY-141649
    Anticancer agent 251

    		Apoptosis Autophagy Ferroptosis Cancer
    Anticancer agent 251 (compound 7j) can induce cell death of bladder cancer cell T24 by inducing apoptosis, autophagy or ferroptosis .
    Anticancer agent 251
  • HY-159134
    TRPA1-IN-3

    		TRP Channel Others
    TRPA1-IN-3 (commound 1) is a TRPA1 inhibitor. TRPA1-IN-3 can be used in skin and respiratory tract related research .
    TRPA1-IN-3
  • HY-175504
    MLS6357

    		Dopamine Receptor PERK Neurological Disease
    MLS6357 is a D3 dopamine receptor (D3R)-selective positive allosteric modulator (PAM)-antagonist. MLS6357 exhibits antagonist activity in the D3R-mediated and the BRET-based β-arrestin recruitment assay with IC50s of 13 and 14 μM, and no activity for other DAR subtypes (D1R/D2R/D4R/D5R) (IC50 > 100 μM). MLS6357 is also an antagonist in the D3R-mediated Go-BRET assay with an IC50 of 17 μM. MLS6357 can be used for the study of neuropsychiatric disorders, including substance use disorder .
    MLS6357
  • HY-139898
    S7958

    		Taste Receptor Others
    S7958 is a selective and orally active antagonist of the TAS2R8 bitter taste receptor, with its IC50 being 0.06 μM. S7958 only has a weak inhibitory effect on TASR8 and TAS2R39, and has no significant impact on other receptors. S7958 significantly inhibits the perception of bitterness caused by substances such as coffee and drug active ingredients (API) by selectively antagonizing the human bitter taste receptor TAS2R8. S7958 can be used in the medical field to improve the research on the bitterness of oral preparations .
    S7958
  • HY-136111
    KR-26556

    		HBV Infection
    KR-26556 is a sulfonamide type hepatitis B virus (HBV) capsid assembly regulator. KR-26556 exhibits anti-HBV activity with an EC50 of 0.04 μM. KR-26556 has favorable safety characteristics. KR-26556 can be used for research on chronic hepatitis B .
    KR-26556
  • HY-178959
    FXR agonist 13

    		FXR Metabolic Disease Inflammation/Immunology
    FXR agonist 13 is a selective, orally active, potent FXR agonist (EC50 = 0.097 μM) and has favorable hepatic microsomal metabolic stability. FXR agonist 13 exhibits moderate affinity for FXR-LBD upon direct binding (KD = 14.74 μM). FXR agonist 13 displays good selectivity against related nuclear receptors, including LXRα/β, PPARα/γ/δ, PXR, and TGR5. FXR agonist 13 can be used for the study of metabolic-associated steatohepatitis (MASH) .
    FXR agonist 13
  • HY-W007614
    3-Fluoro-4-methoxybenzaldehyde

    3-Fluoro-para-anisaldehyde

    		 Drug Intermediate Cancer
    3-Fluoro-4-methoxybenzaldehyde (3-Fluoro-para-anisaldehyde) is a drug intermediate that can be used to synthesize the fluorinated derivative of Combretastatin A-4 (HY-N2146), which has anti-cancer activity.
    3-Fluoro-4-methoxybenzaldehyde
  • HY-178777
    BCL6-760

    		BCL6 Cancer
    BCL6-760 is an orally active BCL-6 PROTAC degrader with an EC50 of 0.8 nM. BCL6-760 only degrades BCL6 and has no effect on other CRBN substrates. BCL6-760 demonstrates significant efficacy in the orthotopic xenograft mouse model of OCI-LY-1 tumors. BCL6-760 can be used in the research of diffuse Large B-cell Lymphoma (DLBCL) (Pink: BCL-6 ligand (HY-179317); Blue: CRBN ligand (HY-179305); Black: Linker) .
    BCL6-760
  • HY-178236
    TRPM5 agonist-1

    		TRP Channel Metabolic Disease
    TRPM5 agonist-1 is an orally active TRPM5 agonist with a pEC50 of 8.1. TRPM5 agonist-1 shows excellent selectivity (> 100-fold) versus related cation channels (TRPM8, TRPV1, TRPV4, TRPA1, TRPM4). TRPM5 agonist-1 exhibits locally acting stimulatory effect on gastrointestinal transit in mice. TRPM5 agonist-1 can be used for research on promoting gastric motility .
    TRPM5 agonist-1
  • HY-179011
    CYP3A4-IN-6

    		Cytochrome P450 Metabolic Disease
    CYP3A4-IN-6 (Compound 8a) is a CYP3A4 inhibitor with tissue-selective metabolism. CYP3A4-IN-6 remains stable in the intestinal S9 component but is rapidly metabolized in the liver S9 component, forming a less active metabolite. CYP3A4-IN-6 can be used for intestinal selectivity studies .
    CYP3A4-IN-6
  • HY-75577
    4-Amino-3-methoxybenzoic acid

    		Drug Intermediate Cancer
    4-Amino-3-methoxybenzoic acid is a drug intermediate that can be used to construct benzothiazole compounds with anti-breast cancer activity .
    4-Amino-3-methoxybenzoic acid
  • HY-145860
    PHGDH-IN-2

    		Phosphoglycerate Dehydrogenase (PHGDH) Cancer
    PHGDH-IN-2 is a potent and NAD + competitive PHGDH inhibitor with an IC50 of 5.2 µM. PHGDH-IN-2 inhibits the serine synthetic pathway in MDA-MB-468 cells. PHGDH-IN-2 inhibits the growth of PHGDH-dependent cancer cells .
    PHGDH-IN-2
  • HY-125313
    PSB-1737

    		Transmembrane Glycoprotein Cardiovascular Disease Inflammation/Immunology
    PSB-1737 is a human-selective GPR17 agonist with an EC50 for human GPR17 of 27 nM, and its activity on murine GPR17 is relatively weak (EC50 > 10 μM). PSB-1737 shows no significant inhibition at the glycine binding site of NMDA receptors, and has no significant agonistic or antagonistic activity on P2Y receptor subtypes. PSB-1737 can be used in demyelinating diseases (such as multiple sclerosis) or inflammatory-related anemia .
    PSB-1737
  • HY-116190
    CFI-401870

    		Mps1 Cancer
    CFI-401870 is an orally active threonine tyrosine kinase (TKK (Mps1)) inhibitor with an IC50 of 3.1 nM. CFI-401870 exhibits IC50s against PLK4, KDR, AURKA and other kinases such as AURKB/INCENP were all greater than 1 μM.CFI-401870 inhibits the growth of various cancer cells, causing chromosome lag, an increase in aneuploidy and cell cycle arrest. CFI-401870 can be used for the study of cancers such as colon cancer .
    CFI-401870
  • HY-125288
    DS42450411

    		Ferroportin DYRK Endocrinology
    DS42450411 is an orally active hepcidin production inhibitor with an IC50 of 32 nM. DS42450411 strongly inhibits DYRK1a, with an IC50 of 54 nM. DS42450411 does not inhibit ALK2. In an acute inflammatory mouse model induced by IL-6, DS42450411 significantly reduces serum hepcidin levels. DS42450411 can be used for studying iron homeostasis .
    DS42450411
  • HY-175505
    Dopamine D3 receptor antagonist-3

    		Dopamine Receptor Neurological Disease
    Dopamine D3 receptor antagonist-3 is a D3 dopamine receptor (D3R)-selective positive allosteric modulator (PAM)-antagonist that can cross the blood-brain barrier. Dopamine D3 receptor antagonist-3 exhibits antagonist activity in the D3R-mediated β-arrestin recruitment assay with an IC50 and a Kd of 2.5 μM and 0.49 μM. amine D3 receptor antagonist-3 is also an antagonist in the D3R-mediated Go-BRET assay with an IC50 of 0.34 μM. Dopamine D3 receptor antagonist-3 can be used for the study of neuropsychiatric disorders, including substance use disorder .
    Dopamine D3 receptor antagonist-3
  • HY-178963
    Nav1.2-IN-2

    		Sodium Channel Calcium Channel Neurological Disease
    Nav1.2-IN-2 (Compound 1) is a Nav1.2 inhibitor with an IC₅₀ for inactivating Nav1.2 of 0.18 μM. Nav1.2-IN-2 can effectively suppress the amplitude and frequency of spontaneous synchronous calcium oscillations (SCOs), with IC₅₀ values of 0.38 μM and 0.88 μM respectively. Nav1.2-IN-2 inhibits Ca 2+ influx induced by Veratridine (HY-N6691), with an IC₅₀ of 1.89 μM. Nav1.2-IN-2 can be used for the study of diseases such as epilepsy .
    Nav1.2-IN-2
  • HY-P11223
    CMF9

    		TGF-beta/Smad Inflammation/Immunology
    CMF9, a cyclic peptide molecule, is an inhibitor of the SMAD2-SMAD4 interaction. CMF9 effectively blocks the formation of the heterodimeric complex of SMAD2 and SMAD4 by inhibiting the phosphorylation of SMAD2. CMF9 has no effect on the phosphorylation of SMAD3 or SMAD1/5/8. CMF9 downregulates the expression of fibrotic markers α-SMA and COL1A1. CMF9 exhibits potent anti-fibrotic effects in mouse models by promoting the degradation of pathological extracellular matrix (ECM) and inhibiting inflammation. CMF9 can be used for the study of liver fibrosis .
    CMF9
  • HY-118523
    AL-321

    		Endogenous Metabolite Metabolic Disease
    AL-321 is an insulin sensitizer. AL-321 exhibits significant hypoglycemic and hypolipidemic activities in insulin resistance models. AL-321 can be used in the research of hereditary obesity-related diabetes .
    AL-321
  • HY-178112
    CDK2-IN-47

    		CDK Apoptosis Cancer
    CDK2-IN-47 is a potent CDK2 inhibitor with an IC50 of 0.21 μM. CDK2-IN-47 exhibits outstanding anticancer activity against MCF-7, HCT-116, and MGC-803 cell lines. CDK2-IN-47 effectively induces G1 cell cycle arrest, retinoblastoma protein (Rb) dephosphorylation, and significant apoptosis. CDK2-IN-47 can be used for the studies of breast cancer, colorectal cancer and gastric cancer .
    CDK2-IN-47
  • HY-16979
    TRK-851

    		Opioid Receptor Neurological Disease
    RK-851 is a highly selective and orally active δ-opioid receptor antagonist, with a negative logarithm of the antagonist concentration (pA2) of 8.84. TRK-851 exhibits the selectivity for the δ receptor of more than 100 times higher than that for the μ or κ receptors. TRK-851 exhibits a potent antitussive effect in a rat model of capsaicin-induced cough. TRK-851 can be used for research on antitussive effects .
    TRK-851
  • HY-178762S
    RIPK1-IN-35

    		RIP kinase Inflammation/Immunology
    RIPK1-IN-35 is a selective and orally active RIPK1 inhibitor with an IC50 of 5.33 nM. RIPK1-IN-35 has a potent protective effect against necroptosis in both human and murine cells. RIPK1-IN-35 shows good therapeutic effects in both TNF-α-induced systemic inflammatory response syndrome and DSS (HY-116282C)-induced inflammatory bowel disease models. RIPK1-IN-35 can be used to the study of inflammatory diseases related to necroptosis .
    RIPK1-IN-35
  • HY-18746
    KAI-407

    		Parasite PI4K Infection
    KAI-407 is an orally active inhibitor of Plasmodium PI4K kinase, which can broadly inhibit multiple stages of the parasite lifecycle. KAI-407 exhibits EC50s of for the blood stage of malignant Plasmodium of 81 nM; for the liver schizonts of P. yoelii of 88 nM; and IC50s for the liver schizonts and dormant bodies of P. cynomolgi of 0.64 μM and 0.69 μM respectively. KAI-407 can prevent Plasmodium berghei infection 100%. KAI-407 can be used for the study of vivax malaria .
    KAI-407
  • HY-P11262
    GUB021794

    		GLP Receptor Metabolic Disease
    GUB021794 is a potent and highly selective glucagon-like peptide-1 receptor (GLP-1R) agonist developed using the streaMLine platform with an EC50 value of 18 pM. GUB021794 has a very weak activity against SCTR, with an EC50 value of 190 nM. GUB021794 can significantly reduce the body weight, food intake, and total fat mass of mice in a diet-induced obesity (DIO) model. GUB021794 can be used for research on obesity/diabetes .
    GUB021794
  • HY-16621
    PPI-4955

    		SphK Inflammation/Immunology
    PPI-4955 is a subtype 1 (S1P₁) agonist of sphingosine-1-phosphate receptor with an EC50 of 1.62 nM. PPI-4955-P (the active phosphorylated form) exhibits excellent receptor selectivity and affinity, and the IC50 values for hS1P₁, hS1P₃, hS1P₄, and hS1P₅ are 0.23, 2000, 6.5, and 184 nM respectively. PPI-4955 has significantly improved in vivo phosphorylation efficiency, which can reduce lymphocytes and improve cardiovascular risk. PPI-4955 can be used in immunomodulation research .
    PPI-4955
  • HY-178991
    WRN-IN-21

    		DNA/RNA Synthesis Cancer
    WRN-IN-21 (Compound 11b) is a WRN helicase inhibitor with pIC50 values for WRN and BLM helicases of 3.6 and 5.4 respectively. WRN-IN-21 can be used for the study of MSI-related cancers .
    WRN-IN-21
  • HY-40181
    1-Boc-homopiperazine

    		Drug Intermediate Infection
    1-Boc-homopiperazine is a drug intermediate that can be used for the synthesis of bacterial FtsZ inhibitors .
    1-Boc-homopiperazine
  • HY-178989
    PGK1-IN-2

    		Phosphoglycerate Kinase (PGK) Cuproptosis Cancer
    PGK1-IN-2 (Compound 60) is a PGK1 inhibitor with an IC50 of 8.24 μM. PGK1-IN-2 demonstrates a significant ability to inhibit the proliferation of osteosarcoma cells. PGK1-IN-2 interferes with the glycolytic pathway of tumor cells by inhibiting PGK1. PGK1-IN-2 inhibits cell migration and invasion, and induces cell S phase and G2-M phase cycle arrest. PGK1-IN-2 may kill cells by inducing cuproptosis. PGK1-IN-2 shows a significant anti-tumor effect in the MNNG-HOS osteosarcoma xenograft mouse model. PGK1-IN-2 can be used for the study of osteosarcoma .
    PGK1-IN-2
  • HY-123853
    CAM4066

    		Casein Kinase Cancer
    CAM4066 is a potent CK2α inhibitor, with an IC50 value of 300 nM. CAM4066 exhibits high selectivity, with IC50 values of 22.35, 43.55, and > 50 μM for HIPK3, DAPK3, and CLK2, respectively. CAM4066 shows no cell activity. CAM4066 can be used for the development of highly potent CK2 inhibitors .
    CAM4066
  • HY-175818
    APJ antagonist-1

    		Apelin Receptor (APJ) Cancer
    APJ antagonist-1 is an apelin receptor (APJ) antagonist. APJ antagonist-1 shows strong β-arrestin inhibition with an IC50 of 3.1 μM. APJ antagonist-1 selectively inhibits APJ-overexpressing cancer cells and suppresses apelin-induced endothelial cell migration. APJ antagonist-1exhibits high metabolic stability. APJ antagonist-1 can used for the studies of ovarian cancer and tumor angiogenesis .
    APJ antagonist-1
  • HY-P11258
    UPG-108

    		Urotensin Receptor Cardiovascular Disease Metabolic Disease Inflammation/Immunology Cancer
    UPG-108, a peptide compound, is a non-competitive allosteric modulator of Urotensin II receptors (UTR). UPG-108 significantly enhances the efficacy of UTR agonists but reduces the potency of UTR agonists. UPG-111 efficiently induces calcium release and does not cause contraction of rat aortic rings without endothelial denudation. UPG-111 can be used to study various diseases related to the angiotensinergic system .
    UPG-108
  • HY-P11259
    UPG-111

    		Urotensin Receptor Cardiovascular Disease Metabolic Disease Inflammation/Immunology Cancer
    UPG-111 is a peptide compound that acts as a negative allosteric modulator of the Urotensin II receptor (UTR). UPG-111 exhibits a dual inhibitory effect on the vasoconstriction induced by UTR agonists - it reduces both the maximum response intensity and the sensitivity of the agonist. UPG-111 does not induce calcium release or cause contraction of the endothelium-deprived rat aortic rings. UPG-111 can be used for the study of various diseases related to the angiotensinergic system .
    UPG-111

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