lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: SUWPKRLNGSVPRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.54, ALogP 6.86, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccccc2C(F)(F)F)cc1
InChIKey: BWQDIAYCQZUIAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.54, ALogP 6.86, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3cccc(OCC(=O)O)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QOKKEHLPZCUUEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.51, ALogP 6.55, HBA 6, HBD 1, PSA 77.88, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(COc3ccccc3OCC(=O)O)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JRKVGPRKUZSKJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.51, ALogP 6.55, HBA 6, HBD 1, PSA 77.88, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OC(C)(C)C(=O)O)cc3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DWOWFTSWXFWSEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.56, ALogP 7.33, HBA 6, HBD 1, PSA 77.88, QED 0.24
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3)C2)n1C
InChIKey: MLHRKLZCJRKSHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccccc3C(F)(F)F)C2)n1C
InChIKey: KYPWROFHQUYOCS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: NHWROCHQYZURRQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.54, ALogP 6.74, HBA 7, HBD 1, PSA 87.11, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(SC(F)(F)F)cc2)cc1
InChIKey: JHIWYVMIZVLOMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.6, ALogP 7.45, HBA 7, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Cl)nc2)cc1
InChIKey: DIYVBANSZMJVDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.97, ALogP 5.88, HBA 7, HBD 1, PSA 90.77, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)c(Cl)c2)cc1
InChIKey: AIULGWRVYCMKMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.01, ALogP 6.5, HBA 7, HBD 1, PSA 87.11, QED 0.25
Compound (SMILES): CCOC(Cc1ccc(OCc2nc(-c3ccc(OC)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)cc1)C(=O)O
InChIKey: WHYOEMGDHWLQND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 557.59, ALogP 7.12, HBA 6, HBD 1, PSA 77.88, QED 0.21
Compound (SMILES): CCCc1cc(OCc2nc(-c3ccc(OC)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: JSAANRGMVVVHFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.59, ALogP 7.5, HBA 6, HBD 1, PSA 77.88, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)cc3C)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HVRFEHXKUGFADS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.54, ALogP 6.86, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: VDQZIQXNPVFCAD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 1 hr
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 533.51, ALogP 6.07, HBA 7, HBD 3, PSA 105.47, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)c(Cl)c5)C4)n3C)cccc2n1
InChIKey: URICTYNITRPTLS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 524.52, ALogP 6.4, HBA 6, HBD 0, PSA 46.84, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(OC(F)(F)F)cc3)C2)n1C
InChIKey: SRVOWVHRVJSZKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(Cl)c(Cl)c3)C2)n1C
InChIKey: OTIQETSFLFLTJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.42, ALogP 4.84, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(Cl)cc2)cc1
InChIKey: VUNQJEIZMYHSOC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.92, ALogP 6.02, HBA 6, HBD 1, PSA 91.02, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UFSWVMXNRSRKKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.39, HBA 6, HBD 1, PSA 91.02, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: NMXMZZGYJLAUOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.39, HBA 6, HBD 1, PSA 91.02, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: FXHDWLPBOICXFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.47, ALogP 6.27, HBA 7, HBD 1, PSA 100.25, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: KLBPSSUROZAJKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.6, ALogP 7.57, HBA 6, HBD 1, PSA 68.65, QED 0.22
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(CCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: YNRZEUVHUMURNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.56, ALogP 7.41, HBA 5, HBD 1, PSA 68.65, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(CCC(=O)O)c(C(F)(F)F)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JMHKDQOTMYQVPB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.53, ALogP 8.12, HBA 5, HBD 1, PSA 68.65, QED 0.2
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: GHPCAIWYHJZRGR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 1 hr
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 521.48, ALogP 6.21, HBA 6, HBD 3, PSA 96.24, QED 0.23
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccccc1
InChIKey: QHBYZNVTKTTXMS-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 1.96, HBA 6, HBD 2, PSA 75.19, QED 0.59
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCO2
InChIKey: DEENVJLZCAERPT-PXNMLYILSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.44, ALogP 1.69, HBA 8, HBD 2, PSA 93.65, QED 0.54
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccccc5)C4)n3C)cccc2n1
InChIKey: HMMLWDCQIVJIHP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.63, ALogP 5.09, HBA 6, HBD 0, PSA 46.84, QED 0.29
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): CCCc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1
InChIKey: HTIRTHBEBBWNMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.62, ALogP 6.79, HBA 6, HBD 1, PSA 77.88, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: UFSNAGVBSDUUTI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.65, ALogP 7.13, HBA 6, HBD 1, PSA 77.88, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: HSUPBGCKRZJDPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.64, ALogP 7.5, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c4ccccc34)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: YWSWRJYWMJHYJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.57, ALogP 7.7, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(COc3ccc4c(CC(=O)O)cccc4c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UXNAHMSBHUHRKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.57, ALogP 7.86, HBA 5, HBD 1, PSA 68.65, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(COc3ccc4c(ccn4CC(=O)O)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: SBSJCJWFVQOFSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.55, ALogP 7.12, HBA 6, HBD 1, PSA 73.58, QED 0.23
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCC2
InChIKey: FTFATIYAGQBZNZ-ZDLGFXPLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 1.9, HBA 7, HBD 2, PSA 84.42, QED 0.55
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc2c(c1)OCCO2
InChIKey: BGRIGYBFPYMUJC-YVLHZVERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.47, ALogP 1.73, HBA 8, HBD 2, PSA 93.65, QED 0.53
Compound (SMILES): COc1ccc(CNCCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: GMXFIDMOINTTLP-WQRHYEAKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 1.97, HBA 7, HBD 2, PSA 84.42, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc([N+](=O)[O-])cc1
InChIKey: KABCWHGVLPUOKP-YVLHZVERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.43, ALogP 1.87, HBA 8, HBD 2, PSA 118.33, QED 0.3
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(C)(C)C)cc5)C4)n3C)cccc2n1
InChIKey: DRKUAUJUSZGTGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.74, ALogP 6.39, HBA 6, HBD 0, PSA 46.84, QED 0.21
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1C12CC1CN(CCCSc1nnc(-c3ocnc3C)n1C)C2
InChIKey: KFCVKULFYARZLT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 477.56, ALogP 4.86, HBA 7, HBD 0, PSA 59.98, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C
InChIKey: BYFBIHGWAJPFIB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3C(N(C(C)=O)c3ccccc3)CC2C)cc1
InChIKey: GOLMJSAAQDYQPW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.51, ALogP 5.23, HBA 3, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: UNMNTCJQSOPSJA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.48, ALogP 6.12, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: HTPUPBFMBAESEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as substrate after 60 mins
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 315.83, ALogP 3.73, HBA 2, HBD 1, PSA 41.62, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1ccco1
InChIKey: LNWZBSQNGJCMLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 32480 nM (pChEMBL 4.489999771118164)
Descriptors: MW 271.35, ALogP 2.67, HBA 3, HBD 1, PSA 54.76, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc3ccccc23)cc1
InChIKey: YGJIZLUQVPBHKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.6, ALogP 6.99, HBA 6, HBD 1, PSA 77.88, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc3ccccc3c2)cc1
InChIKey: CSUCJFGSUDYCQF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.6, ALogP 6.99, HBA 6, HBD 1, PSA 77.88, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cnc3ccccc3c2)cc1
InChIKey: RBLGGONSDQRIHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.59, ALogP 6.38, HBA 7, HBD 1, PSA 90.77, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cc3ccccc3o2)cc1
InChIKey: UIZUBPZOZKKCKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.56, ALogP 6.58, HBA 7, HBD 1, PSA 91.02, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc4oc(C(=O)O)cc4c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AMOIUYLHGXKLFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.5, ALogP 7.53, HBA 6, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc4c(c3)CC(C(=O)O)O4)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MFCORXDLLLGYGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.52, ALogP 6.47, HBA 6, HBD 1, PSA 77.88, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(CC(=O)O)cc3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: RVXJUPZVCFYIAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.51, ALogP 6.71, HBA 5, HBD 1, PSA 68.65, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(CC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: SGPLBNVKPYVVGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.54, ALogP 7.02, HBA 5, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc(Cl)cc1
InChIKey: NEFDGBYIVWXVMI-YVLHZVERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.88, ALogP 2.62, HBA 6, HBD 2, PSA 75.19, QED 0.56
Compound (SMILES): COc1cc(CNCCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC
InChIKey: WPMMAGYQFPUGFU-MFOYZWKCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.51, ALogP 1.99, HBA 9, HBD 2, PSA 102.88, QED 0.43
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN.Cl
InChIKey: RKFPRUVXFJLWFY-OTUCAILMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.31, ALogP 0.13, HBA 6, HBD 2, PSA 89.18, QED 0.77
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccccc1
InChIKey: KXFRGMJOUGKRIA-HOCVSBDUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 2.29, HBA 6, HBD 1, PSA 75.52, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCO2
InChIKey: TZZQSURAGPGEIF-OCMAHPOISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.43, ALogP 2.02, HBA 8, HBD 1, PSA 93.98, QED 0.45
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Br)cc5)C4)n3C)cccc2n1
InChIKey: VUFRFPUOFHXBBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 534.53, ALogP 5.86, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4C[C@H]5C[C@@]5(c5ccc(Br)cc5)C4)n3C)cccc2n1
InChIKey: VUFRFPUOFHXBBM-HRFSGMKKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 534.53, ALogP 5.86, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(Br)cc5)C4)n3C)cccc2n1
InChIKey: VUFRFPUOFHXBBM-CCLHPLFOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 534.53, ALogP 5.86, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(C(F)(F)F)ccc3F)C2)n1C
InChIKey: VLGWIPCXNBQWLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): C[C@H]1C[C@@H](N(C(=O)CCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: SKMCUINBBWXWBC-YADARESESA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.52, ALogP 5.06, HBA 3, HBD 1, PSA 77.92, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H](N(C(=O)CCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: SKMCUINBBWXWBC-DVECYGJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.52, ALogP 5.06, HBA 3, HBD 1, PSA 77.92, QED 0.58
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccccc3)C[C@@H]2C)c1
InChIKey: SCOMFAPURDHZJH-AVRWGWEMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.51, ALogP 5.23, HBA 3, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1
InChIKey: ABVLEDJVQBYJHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 39370 nM (pChEMBL 4.409999847412109)
Descriptors: MW 350.27, ALogP 4.39, HBA 2, HBD 1, PSA 41.62, QED 0.82
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc[nH]1
InChIKey: CNDXNYDGDZOYBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 29380 nM (pChEMBL 4.53000020980835)
Descriptors: MW 304.81, ALogP 3.06, HBA 2, HBD 2, PSA 57.41, QED 0.84
Compound (SMILES): Cc1ccc(C2CC(c3ccco3)=NN2C(N)=S)cc1
InChIKey: WQBRYKLGUOWZLE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 54510 nM (pChEMBL 4.260000228881836)
Descriptors: MW 285.37, ALogP 2.98, HBA 3, HBD 1, PSA 54.76, QED 0.86
Compound (SMILES): NC(=S)N1N=C(c2ccco2)CC1c1ccc(F)cc1
InChIKey: BFADHOWLTGTXAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 289.34, ALogP 2.81, HBA 3, HBD 1, PSA 54.76, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2/C=C/c2ccccc2)cc1
InChIKey: AABWNUVUEHGWFW-OVCLIPMQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 6.34, HBA 6, HBD 1, PSA 77.88, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIKey: MAAGVASBIGMIOW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.63, ALogP 8.52, HBA 6, HBD 1, PSA 77.88, QED 0.17
Compound (SMILES): CCCc1ccc(-c2oc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1
InChIKey: XXWKUDASTWQWDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.55, ALogP 6.32, HBA 6, HBD 1, PSA 91.02, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PIVRGGOHWNDWRT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.57, ALogP 7.04, HBA 6, HBD 1, PSA 91.02, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2cnc3ccccc3c2)cc1
InChIKey: FZNCXDLYDMLVCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.52, ALogP 5.92, HBA 7, HBD 1, PSA 103.91, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OKZROQNHAPLGIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.96, ALogP 7.36, HBA 5, HBD 1, PSA 68.65, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(CSc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: IXVHSUFILSMKIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.02, ALogP 8.08, HBA 5, HBD 1, PSA 59.42, QED 0.23
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: ZCUKWEROAITMTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 557.59, ALogP 7.63, HBA 6, HBD 1, PSA 77.88, QED 0.22
Compound (SMILES): COc1ccc(Br)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: OHZQTNDZRUYHEH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 after 1 hr
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 544.41, ALogP 5.82, HBA 7, HBD 3, PSA 105.47, QED 0.24
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCC2
InChIKey: YHQGJWIKCWOSGF-OTGDHLJYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 2.23, HBA 7, HBD 1, PSA 84.75, QED 0.46
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc2c(c1)OCCO2
InChIKey: UBZKQJNEULNQDI-IDIIENHSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.45, ALogP 2.06, HBA 8, HBD 1, PSA 93.98, QED 0.44
Compound (SMILES): COc1ccc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: HYZCCPWOMHLGOG-WJBQSONESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 2.3, HBA 7, HBD 1, PSA 84.75, QED 0.45
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: GCALWFPYGHRAMO-AUQONHRFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.41, ALogP 2.2, HBA 8, HBD 1, PSA 118.66, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C#N)cc5)C4)n3C)cccc2n1
InChIKey: CLLQEXUCEWAACY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.64, ALogP 4.97, HBA 7, HBD 0, PSA 70.63, QED 0.27
Compound (SMILES): COc1ccc(C23CC2CN(CCCSc2nnc(-c4cccc5nc(C)ccc45)n2C)C3)cc1
InChIKey: NKIUMOVWDJZMRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 485.66, ALogP 5.1, HBA 7, HBD 0, PSA 56.07, QED 0.26
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3F)C2)n1C
InChIKey: IHDSWPOLCNCESB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C
InChIKey: MDDQIOXYIZYHFT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@H]2C)c1
InChIKey: SCOMFAPURDHZJH-CJAUYULYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.51, ALogP 5.23, HBA 3, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: APNWRWKPGBJTMO-BXKMTCNYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.48, ALogP 6.12, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: APNWRWKPGBJTMO-OSPHWJPCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 468.48, ALogP 6.12, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): NC(=S)N1N=C(c2cccs2)CC1c1ccc[nH]1
InChIKey: ODZNLKLAVFKUMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 33260 nM (pChEMBL 4.480000019073486)
Descriptors: MW 276.39, ALogP 2.47, HBA 3, HBD 2, PSA 57.41, QED 0.83
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZETNBIOYGMKTTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.36, ALogP 6.67, HBA 6, HBD 1, PSA 91.02, QED 0.27
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: LXXLIPWREZJZHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.51, ALogP 7.75, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: PKHDDSKORXIELY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.61, ALogP 8.39, HBA 6, HBD 1, PSA 77.88, QED 0.18
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1F
InChIKey: WLXLWVOPXADBHF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.53, ALogP 6.87, HBA 7, HBD 1, PSA 87.11, QED 0.21
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3cccc(OC(F)(F)F)c3)s2)ccc1OCC(=O)O
InChIKey: FMBDSCXDWQLLHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 573.59, ALogP 7.51, HBA 7, HBD 1, PSA 87.11, QED 0.2
Compound (SMILES): CCCc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC(C)C)cc2)cc1
InChIKey: NWBICGJVFHWHKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 531.67, ALogP 7.57, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)O
InChIKey: GWKSYJBRKKYKOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta by FRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 565.69, ALogP 8.28, HBA 6, HBD 1, PSA 77.88, QED 0.17
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(N4CCOCC4)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)O
InChIKey: NHZFTKDZUNZWTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta by FRET assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 592.72, ALogP 7.33, HBA 7, HBD 1, PSA 81.12, QED 0.18
Compound (SMILES): Cc1cc(OCc2nc(-c3cccnc3)c(-c3ccc(-c4ccccc4)cc3)o2)ccc1OCC(=O)O
InChIKey: JJRIABUJBAYSFI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.53, ALogP 6.42, HBA 6, HBD 1, PSA 94.68, QED 0.25
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc(Cl)cc1
InChIKey: AFWGTQNLSWWEGI-QYWMOJRTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.86, ALogP 2.95, HBA 6, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): COc1cc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC
InChIKey: DFAOFJULTLAWFO-YDNJPRRHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.49, ALogP 2.32, HBA 9, HBD 1, PSA 103.21, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIKey: GMYAYIPUIKOHDZ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human LNZ308 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.32, ALogP 1.43, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIKey: GMYAYIPUIKOHDZ-CYBMUJFWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human LNZ308 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 287.32, ALogP 1.43, HBA 4, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIKey: AHUJWMNUJZYLEX-JSGCOSHPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human LNZ308 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 301.35, ALogP 1.82, HBA 4, HBD 1, PSA 82.43, QED 0.92
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)cc5)C4)n3C)cccc2n1
InChIKey: AAONJNLMLWRZJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.08, ALogP 5.75, HBA 6, HBD 0, PSA 46.84, QED 0.24
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1
InChIKey: AWJOAMPQOUEKCN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 523.63, ALogP 6.11, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: JTPBHSOTKJMPKR-KOSHJBKYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 50% human plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 5.22, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(SCCCCOc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
InChIKey: LAFZAKOTAAWTHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 565.71, ALogP 7.22, HBA 8, HBD 1, PSA 87.11, QED 0.13