lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2cccc(Cl)c2Cl)C1
InChIKey: HDPWASSQXJRMEQ-TVZXLZGTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.57, ALogP 6.07, HBA 4, HBD 2, PSA 62.83, QED 0.32
Compound (SMILES): CCOCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: SXTSVHBFOWFOMM-PVHODMMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.7, ALogP 5.15, HBA 4, HBD 2, PSA 62.83, QED 0.39
Compound (SMILES): CCOCCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: ZMOFSGCUQSWCJB-STXQHDJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.15, ALogP 5.8, HBA 4, HBD 2, PSA 62.83, QED 0.33
Compound (SMILES): CCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCN(C)C)c2ccccc12
InChIKey: GBLBAHIVOFHODY-DYTRJAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of dynamin 1-mediated endocytosis internalization of Tf-A594 in human U2OS cells pretreated for 30 mins
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 408.59, ALogP 4.9, HBA 4, HBD 1, PSA 61.06, QED 0.31
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1N.[Na+]
InChIKey: SQBRDXRLIQWAQF-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.5, ALogP 3.54, HBA 7, HBD 4, PSA 152.58, QED 0.27
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: RDQCJFIZGVSQMF-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 601.38, ALogP 3.97, HBA 11, HBD 5, PSA 214.56, QED 0.14
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: OYRBECSWWSRTLP-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 557.38, ALogP 4.27, HBA 10, HBD 4, PSA 177.26, QED 0.18
Compound (SMILES): COc1nc(Cl)nc(Nc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2S(=O)(=O)[O-])n1.[Na+].[Na+]
InChIKey: SJQXWLUEUYITSH-UHFFFAOYSA-L
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 633.02, ALogP 2.87, HBA 13, HBD 5, PSA 240.86, QED 0.13
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: QBLLYXXXOJUNCV-UHFFFAOYSA-L
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 565.59, ALogP 4.02, HBA 9, HBD 5, PSA 192.96, QED 0.15
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: RTIFKWDAJXJIGW-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 484.53, ALogP 4.63, HBA 6, HBD 3, PSA 126.56, QED 0.25
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2Cl)c2c1CCCC2
InChIKey: VBPHFCWYMBATTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW2433 from human PPARdelta receptor by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.97, ALogP 7.43, HBA 4, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): COCCCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
InChIKey: SGBHWSPPZXFKMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 550.6, ALogP 6.93, HBA 6, HBD 1, PSA 74.22, QED 0.23
Compound (SMILES): C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
InChIKey: RMMWVBYHCKSFMW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.54, ALogP 6.53, HBA 5, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): COCCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
InChIKey: QDWVNPSRUMXIOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.57, ALogP 6.54, HBA 6, HBD 1, PSA 74.22, QED 0.26
Compound (SMILES): CCOc1nc(/C=C/c2ccccc2)oc1C(=O)Oc1cncc(Cl)c1
InChIKey: QCUVCXVXWWGNTC-CMDGGOBGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus A16
UniProt: Q82122
Assay: Inhibition of HRV-16 protease 3C expressed in Escherichia coli BL21(DE3) by FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.79, ALogP 4.51, HBA 6, HBD 0, PSA 74.45, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccncc4)CC3)cc2)c2ccccc2n1
InChIKey: WRDNQNGMPREKKZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 546.65, ALogP 3.83, HBA 8, HBD 2, PSA 121.72, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)c2ccccc2n1
InChIKey: AAVVXYJNWGIBPT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 614.55, ALogP 5.74, HBA 7, HBD 2, PSA 108.83, QED 0.19
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: MVCDTECIYPRJTL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 511.43, ALogP 3.71, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: CXZHJWRHSTZNHB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.63, ALogP 2.2, HBA 8, HBD 2, PSA 142.97, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: JRSOKCXTAIQJPK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 561.68, ALogP 2.97, HBA 8, HBD 2, PSA 142.97, QED 0.32
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3nsc(-c4ccccc4)n3)CC2)c2ccccc21
InChIKey: HBTPBWKAVPMXQK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 406.47, ALogP 3.9, HBA 6, HBD 1, PSA 84.42, QED 0.65
Compound (SMILES): O=C1OC2(CCN(C(=O)Nc3nnc(-c4ccccc4)s3)CC2)c2ccccc21
InChIKey: YWNFBFMORHLUGP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 406.47, ALogP 3.9, HBA 6, HBD 1, PSA 84.42, QED 0.65
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-c2ccco2)cn2c(C)c(C)nc12
InChIKey: NUUQKRDJXWZEIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.45, ALogP 5.44, HBA 4, HBD 1, PSA 42.47, QED 0.54
Compound (SMILES): Cc1cccc(C)c1CNc1cc(N2CCNC2=O)cn2c(C)c(C)nc12
InChIKey: KOHDMWKBUVOITI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 363.47, ALogP 3.71, HBA 4, HBD 2, PSA 61.67, QED 0.74
Compound (SMILES): CCc1cccc(C)c1CNc1cc(-c2ncnn2C)cn2c(C)c(C)nc12
InChIKey: IJGCNVPTZVEOMQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.49, ALogP 4.23, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2ncnc2CO)cn2c(C)c(C)nc12
InChIKey: YMEJDVRSUORBRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 376.46, ALogP 3.25, HBA 7, HBD 2, PSA 80.27, QED 0.56
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cnc(CO)n2)cn2c(C)c(C)nc12
InChIKey: YUXJYSUSUASGKW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.46, ALogP 3.25, HBA 7, HBD 2, PSA 80.27, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: FKIFCJXVYFACJA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 334.38, ALogP 3.16, HBA 3, HBD 2, PSA 71.19, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VDHLHILIXOHGNF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.37, ALogP 3.07, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): COc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WFTVVCJATDOUOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.83, ALogP 5.37, HBA 5, HBD 4, PSA 121.13, QED 0.3
Compound (SMILES): CN(C)c1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VWEGIUYDSNCFBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.87, ALogP 5.43, HBA 5, HBD 4, PSA 115.14, QED 0.29
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c1C
InChIKey: LSMOVPYBAZREFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 491.86, ALogP 5.98, HBA 4, HBD 4, PSA 111.9, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1C(F)(F)F
InChIKey: OBPHIYAAHBVYHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 531.8, ALogP 6.38, HBA 4, HBD 4, PSA 111.9, QED 0.23
Compound (SMILES): O=C(CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCNC(=O)OCc1ccccc1
InChIKey: KMMSPMPORWBMTE-QBDLAISOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 593.73, ALogP 2.71, HBA 7, HBD 5, PSA 149.1, QED 0.14
Compound (SMILES): NCCCCCNC(=O)CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: VXPAAABROXRBQT-XHXISMBCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 459.59, ALogP 0.74, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JUKNHBAVDHQUJP-LMBAYHJBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.55, ALogP 0.45, HBA 6, HBD 3, PSA 105.22, QED 0.45
Compound (SMILES): CCOCCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: GMVLYJRDYOHGSO-STXQHDJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.69, ALogP 5.29, HBA 4, HBD 2, PSA 62.83, QED 0.37
Compound (SMILES): CCOCCCO[C@@H](c1cccc(Cl)c1Cl)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: ROSNWPZDWRIOHS-QSEAXJEQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 542.59, ALogP 6.46, HBA 4, HBD 2, PSA 62.83, QED 0.28
Compound (SMILES): CCOCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: ZZXGXSQNHCGLNP-FULLSBAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 473.7, ALogP 4.8, HBA 4, HBD 3, PSA 87.82, QED 0.38
Compound (SMILES): COCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: JTJSJFTVHFTSNP-CMTIAEDTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.68, ALogP 4.41, HBA 4, HBD 3, PSA 87.82, QED 0.43
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Sc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: IFYGTDONFUMVIH-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.57, ALogP 5.19, HBA 7, HBD 3, PSA 126.56, QED 0.22
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: LDZJKFJKNJBGQH-UHFFFAOYSA-L
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 566.57, ALogP 4.07, HBA 9, HBD 4, PSA 190.16, QED 0.17
Compound (SMILES): Cc1cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c(c1N)C(=O)c1ccccc1C2=O.[Na+]
InChIKey: NFBUBQGVQFORLJ-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human P2Y12 expressed in astrocytoma cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 499.55, ALogP 5.09, HBA 7, HBD 4, PSA 138.59, QED 0.19
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#N)c1C
InChIKey: ANXBSPWXGJOSNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 517.53, ALogP 6.42, HBA 6, HBD 1, PSA 88.78, QED 0.33
Compound (SMILES): Cc1cc(COc2cc(COc3ccc(C(F)(F)F)cc3)ccc2Sc2ccc(OCC(=O)O)c(C)c2C)no1
InChIKey: DSYUMRSZFRRIPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 573.59, ALogP 7.39, HBA 7, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCc2cccnc2)c1C
InChIKey: HIWVJWKNISSDFF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.6, ALogP 7.49, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cc(C(N)=O)ccc2=O)cn2c(C)c(C)nc12
InChIKey: XSQBHUDKEMPJMV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.5, ALogP 3.43, HBA 6, HBD 2, PSA 94.42, QED 0.52
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2ncccc2=O)cn2c(C)c(C)nc12
InChIKey: LRZALAWCYDMOCP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 373.46, ALogP 3.73, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2cnccc2=O)cn2c(C)c(C)nc12
InChIKey: XIZBFDTZSLSHTR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.46, ALogP 3.73, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): Cc1cccc(C)c1CNc1cc(-n2ccc(=O)cc2)cn2c(C)c(C)nc12
InChIKey: SUVHLBHXIPQGAC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.47, ALogP 4.33, HBA 5, HBD 1, PSA 51.33, QED 0.58
Compound (SMILES): Cc1ccccc1CNc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: SECCFJLAASGLAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 358.45, ALogP 4.02, HBA 5, HBD 1, PSA 51.33, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1-c1ccccc1
InChIKey: IRYSPSFKXFRNIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.9, ALogP 7.03, HBA 4, HBD 4, PSA 111.9, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NVJVWUDGYDGZIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 481.79, ALogP 5.5, HBA 4, HBD 4, PSA 111.9, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1Cl
InChIKey: HWOCQPODGWBHEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.25, ALogP 6.01, HBA 4, HBD 4, PSA 111.9, QED 0.28
Compound (SMILES): Cc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MYKUPVZTRLNARU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 477.83, ALogP 5.67, HBA 4, HBD 4, PSA 111.9, QED 0.3
Compound (SMILES): Cc1oc2nc1-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=NC(CS1)c1nc-2c(C)o1
InChIKey: YVSQVYZBDXIXCC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells treated before telomerase elongation by telomeric repeat amplification protocol assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 582.51, ALogP 5.77, HBA 16, HBD 0, PSA 194.57, QED 0.21
Compound (SMILES): CCN(CC)C(=O)Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIKey: JNWQLOFSMUGRNY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.91, ALogP 3.26, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): O=C(c1cc2cc(OCCCN3CCCCC3)ccc2[nH]1)N1CCOCC1
InChIKey: RXIURVGGLQTWNU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 371.48, ALogP 2.9, HBA 4, HBD 1, PSA 57.8, QED 0.79
Compound (SMILES): O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2[nH]1)N1CCOCC1
InChIKey: XNWBLSUDQWDOPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.47, ALogP 2.65, HBA 4, HBD 1, PSA 57.8, QED 0.9
Compound (SMILES): CC(C)(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
InChIKey: AWGXEGNEJAFGFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.51, ALogP 3.28, HBA 4, HBD 1, PSA 57.8, QED 0.88
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
InChIKey: HJVGEURXALHFBQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.48, ALogP 2.89, HBA 4, HBD 1, PSA 57.8, QED 0.9
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCCCCC4)cc3c2)CC1
InChIKey: OARMAHSONWWGIV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.54, ALogP 4.44, HBA 3, HBD 1, PSA 48.57, QED 0.85
Compound (SMILES): CN1CC(CC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: HOYBUULCSXDSPC-KAOUJKNGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 457.58, ALogP 0.79, HBA 6, HBD 2, PSA 96.43, QED 0.5
Compound (SMILES): CN1CC(CC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: VOGZLMQCZGOADJ-FLJXZVEISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 471.6, ALogP 1.18, HBA 6, HBD 2, PSA 96.43, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: UMKOSVICWGLVQX-HOTGVXAUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 331.42, ALogP 1.65, HBA 4, HBD 2, PSA 72.88, QED 0.65
Compound (SMILES): O=C(NO)[C@H]1CC2(CC[C@@H]1C(=O)N1CCN(c3ccccc3)CC1)CC2
InChIKey: ZFHJWQWVJPMAIW-IRXDYDNUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.45, ALogP 2.04, HBA 4, HBD 2, PSA 72.88, QED 0.64
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCO)c2cccc(Cl)c2)C1
InChIKey: OERHFNCWEQCJEZ-NRRYGQPISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.12, ALogP 4.67, HBA 4, HBD 4, PSA 84.83, QED 0.34
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2)C1
InChIKey: XNKVHKJOPPUUAZ-FULLSBAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.7, ALogP 4.67, HBA 4, HBD 3, PSA 73.83, QED 0.39
Compound (SMILES): CCOCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: YADHFRAMIXASPF-IUAQSZDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.73, ALogP 5.06, HBA 4, HBD 3, PSA 73.83, QED 0.34
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Cl)C1
InChIKey: HCRMKCAILQTGAX-NYULUDCUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.15, ALogP 5.32, HBA 4, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): CCN(CC)CCNC1CCCc2c1[nH]c1ccc(C)cc21
InChIKey: ATSUAZDYAGLGCM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 human PRMT5 using Biotinylated H4 derived peptide and [3H]-SAM as substrate by radioactive methylation assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 299.46, ALogP 3.79, HBA 2, HBD 2, PSA 31.06, QED 0.85
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCCN(C)C)c2ccccc12
InChIKey: LVNGHMYJLPCBDR-LVZFUZTISA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of dynamin 1-mediated endocytosis internalization of Tf-A594 in human U2OS cells pretreated for 30 mins
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 394.56, ALogP 4.5, HBA 4, HBD 1, PSA 61.06, QED 0.35
Compound (SMILES): CCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCCN(C)C)c2ccccc12
InChIKey: XXRLIGWROLDOLS-ZBJSNUHESA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of dynamin 1-mediated endocytosis internalization of Tf-A594 in human U2OS cells pretreated for 30 mins
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 422.62, ALogP 5.29, HBA 4, HBD 1, PSA 61.06, QED 0.27
Compound (SMILES): CCCCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCN(C)C)c2ccccc12
InChIKey: XEEKZKDMVVSTMU-BSYVCWPDSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of dynamin 1-mediated endocytosis internalization of Tf-A594 in human U2OS cells pretreated for 30 mins
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 436.64, ALogP 5.68, HBA 4, HBD 1, PSA 61.06, QED 0.24
Compound (SMILES): Nc1c(C(=O)O)cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: PZRXTTYJQMKSRF-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 529.53, ALogP 4.48, HBA 8, HBD 5, PSA 175.89, QED 0.16
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ncccn3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: LLERDZFFAHHXOS-UHFFFAOYSA-L
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells assessed as ratio of IC50 in presence of GTP to absence of GTP by GTP shift assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 567.56, ALogP 2.81, HBA 11, HBD 5, PSA 218.74, QED 0.15
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ncccn3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: DHSXKIJRVYLSCI-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.5, ALogP 3.57, HBA 9, HBD 4, PSA 164.37, QED 0.21
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCc2ccncc2)c1C
InChIKey: QOVRZVRUKFJQMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.6, ALogP 7.49, HBA 6, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC2CCCO2)c1C
InChIKey: SVFNGSMWVYNIBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 562.61, ALogP 7.07, HBA 6, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCCN2CCOCC2)c1C
InChIKey: NUAROWKZTRKIIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 591.65, ALogP 6.23, HBA 7, HBD 1, PSA 77.46, QED 0.27
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3c[nH]nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IKMGVUYZBWHRNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.26, ALogP 5.03, HBA 6, HBD 3, PSA 102.31, QED 0.41
Compound (SMILES): CC(C)(C)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
InChIKey: SRNSJXJGQHZBMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.37, ALogP 6.25, HBA 7, HBD 2, PSA 91.45, QED 0.35
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(-c4ccccc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: CCLBPENTILSILN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.36, ALogP 6.49, HBA 7, HBD 2, PSA 91.45, QED 0.27
Compound (SMILES): Cc1ccccc1CNc1cc(-n2cncn2)cn2c(C)c(C)nc12
InChIKey: SXRFIFLANPJWQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 332.41, ALogP 3.45, HBA 6, HBD 1, PSA 60.04, QED 0.62
Compound (SMILES): Cc1nc2c(NCc3ccc(F)cc3Cl)cc(-n3ccccc3=O)cn2c1C
InChIKey: UFWOHRJEMMPVKU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 396.85, ALogP 4.51, HBA 5, HBD 1, PSA 51.33, QED 0.55
Compound (SMILES): Cc1nc2c(NCc3ccc(F)cc3Cl)cc(-n3cncn3)cn2c1C
InChIKey: JMWWMMLEAUJIFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.82, ALogP 3.94, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): Cc1nc2c(NCc3ccccc3)cc(-n3ccccc3=O)cn2c1C
InChIKey: GSIKNNVDKLEWNH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 344.42, ALogP 3.71, HBA 5, HBD 1, PSA 51.33, QED 0.61
Compound (SMILES): COc1ccccc1CNc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: IXGNTQQGMMPWEG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 374.44, ALogP 3.72, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIKey: YGBSGZPIDCXNEH-QFIPXVFZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of EGFP-fused human SPHK1 expressed in CHO cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 435.65, ALogP 6.63, HBA 4, HBD 0, PSA 55.84, QED 0.2
Compound (SMILES): CS(=O)(=O)c1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CNGHLWXQLDWOAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 541.9, ALogP 4.76, HBA 6, HBD 4, PSA 146.04, QED 0.29
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: FPWVNPNFDVYIEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.45, ALogP 5.43, HBA 5, HBD 4, PSA 111.9, QED 0.29
Compound (SMILES): CSc1cc(Oc2ccnc3[nH]c(=O)[nH]c23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIKey: FDDWGCNOHJMCBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.44, ALogP 5.57, HBA 5, HBD 4, PSA 111.9, QED 0.21
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1Oc1ccnc2[nH]c(=O)[nH]c12
InChIKey: PQUDYQANVCTVJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.38, ALogP 4.71, HBA 5, HBD 4, PSA 121.13, QED 0.34
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC(=O)N2CCCCC2)n1
InChIKey: SMVZXLAGKOPTKM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.92, ALogP 3.4, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: ZKOYCMCWNDWXSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.33, ALogP 1.26, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIKey: QGTSDTDAIMYNJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 358.33, ALogP 1.26, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): COC1CCN(C(=O)c2cc3cc(OC4CCN(C(C)C)CC4)ccc3[nH]2)CC1
InChIKey: WKMRKBPUKMGAQZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.54, ALogP 3.67, HBA 4, HBD 1, PSA 57.8, QED 0.83
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(O)C4)cc3c2)CC1
InChIKey: OOYIGWVMYVWDDF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.48, ALogP 2.63, HBA 4, HBD 2, PSA 68.8, QED 0.87
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCCC(F)(F)C4)cc3c2)CC1
InChIKey: TYHLMFODAUOGBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.49, ALogP 4.29, HBA 3, HBD 1, PSA 48.57, QED 0.83
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1
InChIKey: MLIYUVZSBYCPSQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.49, ALogP 4.29, HBA 3, HBD 1, PSA 48.57, QED 0.83
Compound (SMILES): CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCS(=O)(=O)CC4)cc3c2)CC1
InChIKey: WBHAOCOEICCUDM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.55, ALogP 2.29, HBA 5, HBD 1, PSA 82.71, QED 0.82
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JQTQTEMWCRRECT-LLQWEQGGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 442.56, ALogP 1.89, HBA 5, HBD 2, PSA 93.19, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-GFUWAVFVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CN1CCN(C(=O)CC2CC[C@H](C(=O)N3CCN(c4ccccc4)CC3)[C@@H](C(=O)NO)C2)CC1
InChIKey: AVCGYVHCLDMOAW-GFUWAVFVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.6, ALogP 1.04, HBA 6, HBD 2, PSA 96.43, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCOCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: DSPHOALBCOPTJE-LLQWEQGGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.56, ALogP 1.12, HBA 6, HBD 2, PSA 102.42, QED 0.51
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2F)C1
InChIKey: GHLIAQVVKMLYBD-NYULUDCUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.69, ALogP 4.81, HBA 4, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C)c2)C1
InChIKey: KLQZJOZYDBPUFR-IUAQSZDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 487.73, ALogP 4.98, HBA 4, HBD 3, PSA 73.83, QED 0.36
Compound (SMILES): CCc1cccc([C@](O)(CCCCOC)[C@@H]2CCCN(C(=O)N[C@H](CNC)CC3CCCCC3)C2)c1
InChIKey: LEUXAAFAIWSYAA-OYKXOOMRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.76, ALogP 5.23, HBA 4, HBD 3, PSA 73.83, QED 0.32
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(OC)c2)C1
InChIKey: NDXHJDVLMQJJQL-UWPQIUOOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.73, ALogP 4.68, HBA 5, HBD 3, PSA 83.06, QED 0.34
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O
InChIKey: AEQMIFRODRFTJF-SLFFLAALSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.36, ALogP 0, HBA 9, HBD 5, PSA 153.75, QED 0.41
Compound (SMILES): COC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: SGDMEGYCHABPCQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.25, ALogP 1.66, HBA 6, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): O=C1c2c(O)cccc2C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIKey: AFHJQYHRLPMKHU-CGISPIQUSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.4, ALogP -0.89, HBA 9, HBD 7, PSA 167.91, QED 0.33
Compound (SMILES): Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCCN2CCCC2)c1C
InChIKey: ATOGFGNRPUMKBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 575.65, ALogP 6.99, HBA 6, HBD 1, PSA 68.23, QED 0.25
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#CCCO)c2c1CCCC2
InChIKey: FNMVEAXKJOARBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 586.63, ALogP 6.54, HBA 6, HBD 2, PSA 85.22, QED 0.25
Compound (SMILES): C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: ZCORSQTXEMWYOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 542.58, ALogP 6.79, HBA 5, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(Cc4ccccc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NLQPCKNGFXGMTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.38, ALogP 6.55, HBA 7, HBD 2, PSA 91.45, QED 0.25
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(CC(=O)O)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: BFAVZGMITXUKBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 486.29, ALogP 4.58, HBA 8, HBD 3, PSA 128.75, QED 0.35
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(CCC4CCCN4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: MNOSVXZMVQUZQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.42, ALogP 5.64, HBA 8, HBD 3, PSA 103.48, QED 0.27
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(Cc4cccnc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: XWHXNBMNAZBIQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.37, ALogP 5.94, HBA 8, HBD 2, PSA 104.34, QED 0.27