lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)O
InChIKey: OFTWMOQKNGINIU-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 583.71, ALogP 9.16, HBA 5, HBD 1, PSA 68.65, QED 0.17
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)ccc1OCC(=O)O
InChIKey: JSYOXBHBSASSPV-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 500.4, ALogP 7.13, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): COc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccccc2)cc1
InChIKey: KDKFINPXKUDKGQ-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 461.54, ALogP 5.84, HBA 6, HBD 1, PSA 77.88, QED 0.34
Compound (SMILES): Cc1cc(OCc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)ccc1OCC(=O)O
InChIKey: VFGQSLLSHJIIRS-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 465.96, ALogP 6.48, HBA 5, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: DNHZIQUHIDDATB-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 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 558.51, ALogP 6.44, HBA 8, HBD 1, PSA 113.14, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(-c3cnc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: HGCSAPWXXIVITD-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 559.5, ALogP 5.84, HBA 9, HBD 1, PSA 126.03, QED 0.24
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: YJQWSGKPHYWIRY-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 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 585.53, ALogP 5.49, HBA 9, HBD 1, PSA 116.38, QED 0.26
Compound (SMILES): Cc1cc(OCc2nc(-c3cnc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: ARDLYEQBIROAPF-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 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 586.52, ALogP 4.88, HBA 10, HBD 1, PSA 129.27, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)cc3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: IJCBNBDKWAVXDY-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): O=C(Nc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: OMTCUGCCALSKMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 542.11, ALogP 5.97, HBA 2, HBD 3, PSA 86.63, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Cl)cc2)cc1
InChIKey: QZSGKXCNSCIVBM-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 495.98, ALogP 6.49, HBA 6, HBD 1, PSA 77.88, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CVBAJVGHQQXFDA-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(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: SUWPKRLNGSVPRR-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(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccccc2C(F)(F)F)cc1
InChIKey: BWQDIAYCQZUIAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta 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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta 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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta 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 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 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 = 2511.89 nM (pChEMBL 5.599999904632568)
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(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 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 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 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 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 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 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 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 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 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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1870 nM (pChEMBL 5.730000019073486)
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 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 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 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(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: VDQZIQXNPVFCAD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: 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 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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.53, ALogP 4.43, HBA 8, HBD 0, PSA 69.21, QED 0.35
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 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 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 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 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 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 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 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 529.47, 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 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 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 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 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 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 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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 521.48, ALogP 6.21, HBA 6, HBD 3, PSA 96.24, QED 0.23
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 = 794.33 nM (pChEMBL 6.099999904632568)
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: 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 = 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): CCCc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC)cc2)cc1
InChIKey: HTIRTHBEBBWNMZ-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 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 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 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 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 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 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 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 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 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 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 538.55, ALogP 7.12, HBA 6, HBD 1, PSA 73.58, QED 0.23
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 = 316.23 nM (pChEMBL 6.5)
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(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 > 1000 nM (pChEMBL 6)
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: 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: HTPUPBFMBAESEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc3ccccc23)cc1
InChIKey: YGJIZLUQVPBHKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta 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 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-c2cnc3ccccc3c2)cc1
InChIKey: RBLGGONSDQRIHM-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 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 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 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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta 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 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 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 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 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 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 513.54, ALogP 7.02, HBA 5, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Br)cc5)C4)n3C)cccc2n1
InChIKey: VUFRFPUOFHXBBM-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 = 3.981 nM (pChEMBL 8.399999618530273)
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(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 > 501.19 nM (pChEMBL 6.300000190734863)
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(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): 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 = 1258.93 nM (pChEMBL 5.900000095367432)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.23, HBA 3, HBD 0, PSA 49.85, QED 0.59
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 544.41, ALogP 5.82, HBA 7, HBD 3, PSA 105.47, QED 0.24
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C#N)cc5)C4)n3C)cccc2n1
InChIKey: CLLQEXUCEWAACY-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 480.64, ALogP 4.97, HBA 7, HBD 0, PSA 70.63, QED 0.27
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.48, ALogP 6.12, HBA 3, HBD 0, PSA 49.85, QED 0.46
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 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 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 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 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 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 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 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 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), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
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), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
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), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
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), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
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), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.53, ALogP 6.42, HBA 6, HBD 1, PSA 94.68, QED 0.25
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 HCEC cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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 HCEC cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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 HCEC cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: 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 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(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 523.63, ALogP 6.11, HBA 6, HBD 0, PSA 46.84, QED 0.22
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta 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 565.71, ALogP 7.22, HBA 8, HBD 1, PSA 87.11, QED 0.13
Compound (SMILES): COc1cccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: RCFYVQKZSZFPBA-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 545.54, ALogP 6.74, HBA 7, HBD 1, PSA 87.11, QED 0.24
Compound (SMILES): CCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: QRABYFHSKVYFQH-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 559.56, ALogP 7.13, HBA 7, HBD 1, PSA 87.11, QED 0.21
Compound (SMILES): CCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: SPJGDMFEODKEDY-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 573.59, ALogP 7.52, HBA 7, HBD 1, PSA 87.11, QED 0.19
Compound (SMILES): CCCc1ccc(-c2oc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2cnc(OC)nc2)cc1
InChIKey: LXWVGOVRRHPVKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.53, ALogP 5.11, HBA 8, HBD 1, PSA 116.8, QED 0.31
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: NWEIPABWNQPRCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 1 hr
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 503.49, ALogP 6.07, HBA 6, HBD 3, PSA 96.24, QED 0.26
Compound (SMILES): Cc1cccc(C)c1CNc1ncnc2c(C)c(C)[nH]c12
InChIKey: MTYYVNZCZPYFBV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 280.38, ALogP 3.8, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1cccc(C)c1CNc1cccc2c1nc(C)n2C
InChIKey: BCTONXHZFGFJIT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 279.39, ALogP 4.11, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c1nc(C)n2C
InChIKey: RFFMAFBDIYXZRC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 280.38, ALogP 3.51, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cc1cccc(C)c1CNc1nccc2c1cc(C)n2C
InChIKey: GQQOBKGSKQCRQT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 279.39, ALogP 4.11, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.34, ALogP 4.87, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(N)ncn3)c2)ccn1
InChIKey: DBHCVYPQRZQCEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 4.41, HBA 8, HBD 3, PSA 123.64, QED 0.36
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc5ccccc5n4-c4cc(N)ncn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: NHVGQRASKRTWLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 583.58, ALogP 6.21, HBA 9, HBD 3, PSA 128.57, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCCCN(C)C)ncn3)c2)c1
InChIKey: BDUYLUFNRITWFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Tel-fused LYN expressed in mouse BAF3 cells
Measurement: IC50 = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 548.7, ALogP 6.18, HBA 8, HBD 3, PSA 100, QED 0.17
Compound (SMILES): CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C)c4)ccc3C)nc3ccccc32)ncn1
InChIKey: MFMWEMNCORMIPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 576.75, ALogP 6.96, HBA 8, HBD 3, PSA 100, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3-c3cc(NCCN4CCN(C)CC4)ncn3)c2)c1
InChIKey: BLOGCIUNNJYXBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Tel-fused LCK expressed in mouse BAF3 cells
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 575.72, ALogP 5.09, HBA 9, HBD 3, PSA 103.24, QED 0.22