lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2OC(F)(F)F)n1
InChIKey: ZZEICTZAIFYWLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.57, ALogP 4.28, HBA 9, HBD 2, PSA 127.84, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1
InChIKey: CYXABCVHENZAID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.51, ALogP 3.16, HBA 8, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCNC5=O)n3)c2)CC1
InChIKey: WAQLLQUEYANORM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.51, ALogP 4.19, HBA 8, HBD 2, PSA 87.55, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CCO)CCNC5=O)n3)c2)CC1
InChIKey: IOLZTNBOBLBSNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.54, ALogP 2.62, HBA 9, HBD 3, PSA 107.78, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1
InChIKey: XZIWPAQTNPWRMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.63, ALogP 4.81, HBA 10, HBD 1, PSA 105.06, QED 0.44
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: LAZVUQALSSIGQJ-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 391.53, ALogP 3.04, HBA 4, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIKey: GGVGHMDLZIWZOR-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 3.39, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)c1
InChIKey: VTDHRWSAWWRCQP-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.54, ALogP 3.84, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2nc(C(=O)O)co2)c1
InChIKey: KZBOXVCPDPJOSD-XJMNNFRSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 2.76, HBA 5, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2nc(C(=O)O)cs2)c1
InChIKey: XPYZWTWTNNJHSR-XJMNNFRSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.53, ALogP 3.23, HBA 5, HBD 2, PSA 90.73, QED 0.61
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
InChIKey: SPMAVWPLKMHZJS-FKQXODTLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.57, ALogP 3.39, HBA 6, HBD 2, PSA 90.73, QED 0.47
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ncc(C(=O)O)s2)c1
InChIKey: JJRCQFOJQGXVPO-FKQXODTLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.39, HBA 6, HBD 2, PSA 90.73, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: MLTFVBYSLWBJNK-AJKRIUKHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.55, ALogP 3.42, HBA 6, HBD 2, PSA 90.73, QED 0.34
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)n1
InChIKey: PBPWYKTUFBNANN-BWVNKGDMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.54, ALogP 3.08, HBA 6, HBD 2, PSA 90.73, QED 0.48
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(COCC(F)(F)F)c2)n1
InChIKey: JMAXYFWZAXLUMC-UKZKYTFVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.59, ALogP 4.16, HBA 7, HBD 2, PSA 99.96, QED 0.31
Compound (SMILES): Cc1ccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)o1
InChIKey: WEDKOJTTZUJUBS-SVDKCWMDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 422.53, ALogP 2.99, HBA 7, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CC2CCCC2)n1
InChIKey: PKVAAXUGLCRKFS-SJKUQHEZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.56, ALogP 3.42, HBA 6, HBD 2, PSA 90.73, QED 0.48
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(C3(C(=O)O)CCCC3)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MTOSOHXMCDMPRR-UHFFFAOYSA-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 50 % human plasma
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 635.57, ALogP 7.02, HBA 6, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(C(F)(F)C(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: UWQAIZAUDXJAHS-UHFFFAOYSA-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 50 % human plasma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 617.45, ALogP 6.3, HBA 6, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: TXUOHRIWXDQNGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 0.5% bovine serum albumin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.03, ALogP 5.1, HBA 6, HBD 3, PSA 131.03, QED 0.27
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1-c1ccccc1
InChIKey: MGIRLDYHTMQKEV-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 290.33, ALogP 3.43, HBA 4, HBD 2, PSA 66.73, QED 0.59
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: VJSLAEHMOUSVLS-MWTXHCMUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.76
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: TYSIIYDVTAHYDU-HMPHPEQUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.79
Compound (SMILES): CCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: OFPPFXIXVIAMEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.43, ALogP 4.2, HBA 6, HBD 1, PSA 90.29, QED 0.53
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: HDOPACYQZJBICA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.01, ALogP 4.96, HBA 6, HBD 1, PSA 90.29, QED 0.4
Compound (SMILES): CCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: YGTZNMOXYYWPDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.48, ALogP 4.98, HBA 6, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): CC(C)CCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: CBRLRQIQLQUVSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.45, ALogP 4.45, HBA 6, HBD 1, PSA 90.29, QED 0.5
Compound (SMILES): CC(C)Oc1cc(CCC(=O)NS(=O)(=O)C2CCCCC2)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: JAKKMZKJZCZODO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.46, ALogP 4.74, HBA 6, HBD 1, PSA 90.29, QED 0.54
Compound (SMILES): CC(C)Oc1cc(CCC(=O)NS(=O)(=O)c2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: XELDUUXHMMCDOV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.42, ALogP 4.46, HBA 6, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl
InChIKey: MDMHVOVSNBUVRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 504.48, ALogP 4.99, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCCOC)nn1Cc1ccc(Cl)cc1Cl
InChIKey: CQLIKIUFQAXDBX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 506.45, ALogP 3.83, HBA 7, HBD 1, PSA 99.52, QED 0.39
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIKey: SLOMYYDFGVUMBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 538.5, ALogP 5.39, HBA 6, HBD 1, PSA 90.29, QED 0.3
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(OCc2ccccn2)nn1Cc1ccc(Cl)cc1Cl.Cl
InChIKey: XCJOBHLHGGSAEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.49, ALogP 4.78, HBA 7, HBD 1, PSA 103.18, QED 0.31
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: LPEXJBNSYKHUDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.45, ALogP 4.93, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(C(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: GTGFLPKTLRFYHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 508.01, ALogP 5.3, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: CZUGCMSQWBYDPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.99, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIKey: IPYAJJNEUSJMKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.47, ALogP 5.47, HBA 5, HBD 1, PSA 81.06, QED 0.35
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: RJVUQZZCWRXCKY-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.44, ALogP 4.67, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: XBWPSVQIRYMIBM-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.99, ALogP 5.04, HBA 6, HBD 1, PSA 90.29, QED 0.33
Compound (SMILES): CC(C)CCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: WAYNNTRFJIBVSS-BQYQJAHWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.99, ALogP 4.9, HBA 6, HBD 1, PSA 90.29, QED 0.45
Compound (SMILES): COCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIKey: NFHYBQJAQCWDED-VOTSOKGWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537.99, ALogP 4.13, HBA 7, HBD 1, PSA 99.52, QED 0.32
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(C(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIKey: KWRVBVLLHNSFPY-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at full length human PPARgamma1 transfected in human CHOK1 cells co expressing RXRalpha and PPRE after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 472.44, ALogP 5.01, HBA 5, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(C2CC2)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIKey: CJIKTQZSLSKZBX-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in COS-1 cells after 1 day by luciferase reporter gene transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.97, ALogP 5.13, HBA 5, HBD 1, PSA 81.06, QED 0.36
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1I
InChIKey: FMGFJOARXWKCIE-XYOKQWHBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 401.21, ALogP 4.24, HBA 3, HBD 1, PSA 61.7, QED 0.53
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIKey: SIPOTHFKLAFEAC-UKTHLTGXSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.34, ALogP 3.64, HBA 4, HBD 1, PSA 70.93, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2[nH]1
InChIKey: IAQAYKRJOOBBTO-ZRDIBKRKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 5.42, HBA 4, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: HASRYYYWDJQTTH-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.53, ALogP 4.95, HBA 5, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: CYEHQNDZHVQYCV-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 348.53, ALogP 5.32, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): C[C@H]1CCCN1Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: CYEHQNDZHVQYCV-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 348.53, ALogP 5.32, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): c1ccc(CC(c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)N2CCCCC2)cc1
InChIKey: WOSHDTVAQQKWQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.66, ALogP 7.11, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CN(C)C(Cc1ccccc1)c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: WXCNZOSBXSIHTF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 398.59, ALogP 6.18, HBA 2, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2ccc(C(Cc3ccccc3)N3CCCCC3)cc2)cc1
InChIKey: YCRYTSLKCPSJNF-KZQYXEPFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 438.66, ALogP 7.11, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CCCCC(c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCCCC1
InChIKey: PPRCXCTUKWJNLM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@H]1C
InChIKey: ZGPMBWMVYGOTRT-LXFBAYGMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@H]1C
InChIKey: ZGPMBWMVYGOTRT-QDPGVEIFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: ZGPMBWMVYGOTRT-NEKDWFFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: ZGPMBWMVYGOTRT-FIPFOOKPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCCC[C@@H]1C
InChIKey: OEGMVAUTHDRDIB-PWUYWRBVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.67, ALogP 7.45, HBA 2, HBD 0, PSA 6.48, QED 0.44
Compound (SMILES): CCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCCC[C@@H]1C
InChIKey: OEGMVAUTHDRDIB-OUTSHDOLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 418.67, ALogP 7.45, HBA 2, HBD 0, PSA 6.48, QED 0.44
Compound (SMILES): COCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: KBAMVQCVXIVXJD-NEKDWFFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.64, ALogP 6.29, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): COCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: KBAMVQCVXIVXJD-FIPFOOKPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 420.64, ALogP 6.29, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): C[C@H]1CCCN1[C@H](CCCOc1ccccc1)c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: PLKSVUKNEAADDN-VCTRWQRLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 482.71, ALogP 7.72, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): C[C@H]1CCCN1[C@@H](CCCOc1ccccc1)c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: PLKSVUKNEAADDN-CMVGPNDKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 482.71, ALogP 7.72, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): COc1ccc(OCCC[C@H](c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)N2CCC[C@@H]2C)cc1
InChIKey: DXSIMOWQSIWUHR-NDOVKIIASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 512.74, ALogP 7.73, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): COc1ccc(OCCC[C@@H](c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)N2CCC[C@@H]2C)cc1
InChIKey: DXSIMOWQSIWUHR-FOPBOCKXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 512.74, ALogP 7.73, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CCCCCc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: ALBOXFYBXJYSKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.51, ALogP 6.07, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): CCCCC(c1ccc(-c2ccc(C)cc2)cc1)N1CCCCC1
InChIKey: DJBSYJYFVKILBB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in GPCR97 transfected human SK-N-MC cells
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 321.51, ALogP 6.38, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccc(Cl)cc5c4c3)CC2)c2ccccc21
InChIKey: ABFFVPNTRSSMPE-HHHXNRCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.01, ALogP 6.09, HBA 2, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4c(c3)c3ccccc3n4C(N)=O)CC2)c2ccccc21
InChIKey: WFKZKRWZCHJQIT-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by rubidium [86Rb] efflux assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.59, ALogP 4.84, HBA 4, HBD 2, PSA 80.36, QED 0.45
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIKey: VECLGHRVJLUYFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 1.68, HBA 9, HBD 3, PSA 124.85, QED 0.65
Compound (SMILES): C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
InChIKey: SRBJWIBAMIKCMV-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.86, ALogP 3.62, HBA 7, HBD 1, PSA 86.96, QED 0.7
Compound (SMILES): CC1=C(C)C(=O)c2cc(C)ccc2C1=O
InChIKey: LWWOWQZGAGVVEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of human MAO-A
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 200.24, ALogP 2.71, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3)cc2N1
InChIKey: IEJRHMSEVCJOEN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.3, ALogP 0.97, HBA 7, HBD 1, PSA 81.4, QED 0.84
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccccc3)cc2N1
InChIKey: PAZOXNQSXSODTC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 2.71, HBA 7, HBD 1, PSA 81.4, QED 0.76
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccccc3F)cc2N1
InChIKey: PCGOQTMXPHYEIV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3cccc(F)c3)cc2N1
InChIKey: DFBSMSXIFGLYCG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccc(F)cc3)cc2N1
InChIKey: LTLHQZAJZVFPBB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4ccnc4SC3c3ccccc3)cc2N1
InChIKey: LPNILISJTWTRLC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.41, ALogP 3.31, HBA 6, HBD 1, PSA 68.51, QED 0.76
Compound (SMILES): O=C1COc2ccc(C3=Nc4ccccc4SC3c3ccccc3)cc2N1
InChIKey: PKBIAUYNZMVJCB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.45, ALogP 4.99, HBA 4, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccccc2)n1
InChIKey: UKYZOXZXSMDUBU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.18, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIKey: SKPDQMSNDPLXPE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.32, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C(O)CCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: ZVWIIJLMUDGTPU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 537.85, ALogP 5.18, HBA 3, HBD 2, PSA 65.98, QED 0.32
Compound (SMILES): O=C(O)CCCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: IODIRGAXDLIGBF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 551.88, ALogP 5.57, HBA 3, HBD 2, PSA 65.98, QED 0.22
Compound (SMILES): Cn1c(SCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: IKMFLHAJWDFWJQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 537.85, ALogP 4.8, HBA 4, HBD 1, PSA 55.12, QED 0.35
Compound (SMILES): Cn1c(SCCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: LBSTUABAERLLQZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 551.88, ALogP 5.19, HBA 4, HBD 1, PSA 55.12, QED 0.32
Compound (SMILES): Cn1c(SCCCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: WRTWYONUUYDQCF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 565.91, ALogP 5.58, HBA 4, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): O=C(O)CCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: TUMRSBIJSCPJOG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.81, ALogP 4.95, HBA 3, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCC(=O)O
InChIKey: ILHPOUBFADFYIT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into RRRADDSDDDDD substrate after 15 mins by scintillation counting
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 562.88, ALogP 5.02, HBA 4, HBD 1, PSA 58.36, QED 0.41
Compound (SMILES): Cc1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: CMFFEQLOOLNLFE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 373.33, ALogP 4.2, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: KLPDOSFCNONAFF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.32, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(F)c2c(c1)NC(=O)CO2
InChIKey: WEKSEXQGHQCYBF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 409.31, ALogP 4.48, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(Cl)c2c(c1)NC(=O)CO2
InChIKey: WDYCDBMOJVBUFD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 425.77, ALogP 4.99, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(C)c2c(c1)NC(=O)CO2
InChIKey: FDFMYVGKENHMGM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from PR
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.35, ALogP 4.64, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
InChIKey: SIUIQMQVKUUQQF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.54, ALogP 5.23, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: CEGWYNRNQDQLNJ-YVMONPNESA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant human IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13
InChIKey: ACCWAOKNDZJAQS-WBWMCNGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in human HEK293 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 398.55, ALogP 4.88, HBA 3, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13
InChIKey: KGFUJNANWKDXND-VNZMSGEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in human HEK293 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): Oc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: YLZBDJILWFIFDQ-WBWMCNGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in human HEK293 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 396.53, ALogP 4.63, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1.Cl
InChIKey: SRIIFFBJIKZICS-RSAXXLAASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 0.65, HBA 7, HBD 2, PSA 115.42, QED 0.76
Compound (SMILES): Nc1nc2ccccc2nc1NC(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: SXTDBNDGQWAIKW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at histamine H4 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 3.45, HBA 5, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cl.Nc1nc2ccccc2nc1NC(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: OFJDLSDRRRGLBI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at histamine H4 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 3.45, HBA 5, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C
InChIKey: YASPBSWTXDWFLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 3.82, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: BWQUMDSADVOLFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 415.58, ALogP 4.53, HBA 4, HBD 0, PSA 20.64, QED 0.5
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: MDLQDZAGZXYYJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 429.61, ALogP 4.92, HBA 4, HBD 0, PSA 20.64, QED 0.45
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: ADCBAOTWERXLAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 443.64, ALogP 5.31, HBA 4, HBD 0, PSA 20.64, QED 0.31
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: FGYIUWXDEDSRJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.66, ALogP 5.7, HBA 4, HBD 0, PSA 20.64, QED 0.27
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIKey: DPUKGNVEMIXJJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.61, ALogP 4.58, HBA 4, HBD 0, PSA 20.64, QED 0.46
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIKey: ZOKJNFBIMVLFEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 443.64, ALogP 4.97, HBA 4, HBD 0, PSA 20.64, QED 0.33
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: SLRSNCWUOFPURJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.62, ALogP 3.83, HBA 5, HBD 0, PSA 23.88, QED 0.35
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: ASGXLBAYRUCXJB-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 403.52, ALogP 3.32, HBA 4, HBD 2, PSA 87.07, QED 0.39