lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(C)CC(=O)N2CCC[C@H](c3ccccc3)[C@@H]2CN2CCCC2)cc1C
InChIKey: WVWUPXWGGTWURQ-FTJBHMTQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.61, ALogP 4.61, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): O=C(O)CCc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: BEYDVFUQKWNRPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 360.38, ALogP 2.97, HBA 7, HBD 2, PSA 105.82, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1Nc1ccccc1
InChIKey: LCBPOSVOPCDBGG-JOCQHMNTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.36, ALogP 2.84, HBA 7, HBD 3, PSA 113.21, QED 0.57
Compound (SMILES): c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: QVWXPISCAWQJJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.31, ALogP 2.95, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: SRUYEOQJIXGTDT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 332.32, ALogP 2.65, HBA 7, HBD 2, PSA 105.82, QED 0.59
Compound (SMILES): Fc1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1
InChIKey: PGWONMQJDLBWPO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.76, ALogP 4.49, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): Fc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: SOFXCIXLIWYDGQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 358.76, ALogP 4.49, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): COc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC
InChIKey: HMKLUOPMOJOUDZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.85, ALogP 4.37, HBA 9, HBD 2, PSA 95.99, QED 0.57
Compound (SMILES): Clc1ccc2c(c1Nc1ccnc(Nc3ccccc3)n1)OCO2
InChIKey: BPBBEBGGGQEHFN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 340.77, ALogP 4.35, HBA 6, HBD 2, PSA 68.3, QED 0.74
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1C
InChIKey: JETDMJVXCWIDCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.52, ALogP 2.69, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCONC(=N)N
InChIKey: DHQCVPNQHCGBLA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 434.42, ALogP 1.97, HBA 5, HBD 5, PSA 136.05, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)Cc2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: QTTCBWNILMTSAV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 445.95, ALogP 5.65, HBA 4, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)Cc2ccccn2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: DKMLTVYPFSGWSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.94, ALogP 5.05, HBA 5, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2c(F)cccc2F)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: MBIMMHWNYUQYKD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 467.9, ALogP 6, HBA 4, HBD 1, PSA 56.15, QED 0.36
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: QHBZVLDXKCSSNW-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 489.59, ALogP 1.47, HBA 7, HBD 1, PSA 99.62, QED 0.6
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: LVQQMUZNNNCVGV-AREMUKBSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 549.69, ALogP 4.07, HBA 6, HBD 0, PSA 79.39, QED 0.38
Compound (SMILES): CNC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: OEVGHYJRUBAZDE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.57, ALogP 4.64, HBA 6, HBD 3, PSA 92.35, QED 0.34
Compound (SMILES): COC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: HWTXIWLPSDZEKV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 495.56, ALogP 5.07, HBA 7, HBD 2, PSA 89.55, QED 0.29
Compound (SMILES): NC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: YGNICMCKWLGMLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.55, ALogP 4.38, HBA 6, HBD 3, PSA 106.34, QED 0.35
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)c1
InChIKey: SJDILUBLGOUKNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 633.03, ALogP 7.57, HBA 6, HBD 5, PSA 150.71, QED 0.12
Compound (SMILES): O=C1NCCN1CCNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)c2)n1
InChIKey: NTUPINFPCXIWMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 627.56, ALogP 5.1, HBA 7, HBD 4, PSA 145, QED 0.18
Compound (SMILES): CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)c2)n1
InChIKey: WFHIMRZMKUCYOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 529.45, ALogP 5.7, HBA 6, HBD 3, PSA 112.66, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: VADNNPZELPREQB-GIORXHJXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.64, ALogP 0.71, HBA 5, HBD 5, PSA 159.49, QED 0.32
Compound (SMILES): CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1
InChIKey: BMPPBAASXPGLJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433.53, ALogP 3.86, HBA 5, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1
InChIKey: ZRGXLBUGKXOXHB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 440.55, ALogP 3.59, HBA 6, HBD 2, PSA 98.28, QED 0.57
Compound (SMILES): CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1
InChIKey: UAEARXVVDWXLHE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 449.99, ALogP 4.37, HBA 5, HBD 2, PSA 74.49, QED 0.55
Compound (SMILES): Cn1c(-c2ccc(F)cc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIKey: VAGOISNPRZPGOX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 355.72, ALogP 4.96, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIKey: AGZNKNKKQJFMDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 337.73, ALogP 4.82, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1ccccc1Br
InChIKey: DJHDWMXPENBKGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.63, ALogP 4.57, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CC(=O)N(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: CHONSLVELBGPOY-RDGATRHJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 488.46, ALogP 5.22, HBA 3, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): Cn1c(-c2ccccc2OC(F)(F)F)nnc1-c1ccccc1C(F)(F)F
InChIKey: DPCGGPAAWMXMJP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.28, ALogP 5.07, HBA 4, HBD 0, PSA 39.94, QED 0.59
Compound (SMILES): CCN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: RYEZCLNRKZZJGG-RDGATRHJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 474.48, ALogP 5.69, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): O=C(CN(CC1CC1)c1ccc(Cl)c(Cl)c1)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: HZPVFTXDENGXIK-SQHAQQRYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.51, ALogP 6.08, HBA 3, HBD 0, PSA 26.79, QED 0.44
Compound (SMILES): O=C1CN(c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc2N1
InChIKey: SKRVVXGFPQYDSS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.36, ALogP 3.01, HBA 6, HBD 3, PSA 107.45, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIKey: YKPWNVMTPYXVRJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.31, ALogP 3.87, HBA 6, HBD 2, PSA 92.98, QED 0.55
Compound (SMILES): COc1nn(-c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc12
InChIKey: IPFUBIOOTDDKBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 361.36, ALogP 3.27, HBA 7, HBD 2, PSA 102.16, QED 0.56
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(Cl)nn(-c4ccccc4)c3n2)cc1
InChIKey: DQKGUOVMKYKFNV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.78, ALogP 3.91, HBA 6, HBD 2, PSA 92.93, QED 0.57
Compound (SMILES): COc1cc(Nc2ncnc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC
InChIKey: TUTYVDNXOVNPHE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 431.84, ALogP 3.77, HBA 10, HBD 2, PSA 108.88, QED 0.57
Compound (SMILES): COc1cc(Nc2cc(Nc3c(Cl)ccc4c3OCO4)ncn2)cc(OC)c1OC
InChIKey: FPAJVRNSPYYJKR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 430.85, ALogP 4.37, HBA 9, HBD 2, PSA 95.99, QED 0.57
Compound (SMILES): COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl
InChIKey: ZVWFECUPYCFYBL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.85, ALogP 4.05, HBA 9, HBD 2, PSA 99.65, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2ccc(O)cc2)cc1
InChIKey: IDSGPTAKWHAXDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPAR gamma receptor
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 502.52, ALogP 5.06, HBA 7, HBD 2, PSA 122.33, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)C2CCOCC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: RYQLRSPJKFCAKB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.94, ALogP 4.84, HBA 5, HBD 1, PSA 65.38, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: VMICWNKZMGAHAQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.92, ALogP 5.72, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)C2CCOC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: NUEXZINQCYNFAO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.92, ALogP 4.45, HBA 5, HBD 1, PSA 65.38, QED 0.61
Compound (SMILES): CCC(CC)C(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ILCJHDDOBKGXME-OXSJTRRESA-N
Target: Beta-hexosaminidase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HZK0
Assay: Inhibition of Pseudomonas aeruginosa PAO1 nagZ gene after 1.5 hrs by fluorescence spectrophotometry
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 409.44, ALogP 0.58, HBA 8, HBD 5, PSA 149.71, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)c4ccco4)sc23)c(F)c1
InChIKey: JENNUAZOMOUEKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.59, ALogP 6.11, HBA 7, HBD 2, PSA 93.46, QED 0.19
Compound (SMILES): CC1CCC(C(C)C)C(O)C1
InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CC(O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: BHSQJJXTIHCAAO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 481.57, ALogP 5.34, HBA 6, HBD 3, PSA 83.48, QED 0.32
Compound (SMILES): CSc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: DYBYBSJVJPDSSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 483.62, ALogP 6.01, HBA 6, HBD 2, PSA 63.25, QED 0.26
Compound (SMILES): O=C(Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZTZSKHGZPQXQKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 626.04, ALogP 6.16, HBA 6, HBD 5, PSA 139.96, QED 0.15
Compound (SMILES): CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIKey: ZIRQSEOPGSAMHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.94, ALogP 6.77, HBA 5, HBD 4, PSA 107.62, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ncc(CN3CCC3)cc2F)cc1
InChIKey: XVTXDYYRTNAOLL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.44, ALogP 3.93, HBA 4, HBD 2, PSA 71.25, QED 0.66
Compound (SMILES): CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1
InChIKey: BCXCWJVLSDITQU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 429.57, ALogP 4.03, HBA 5, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): N#Cc1cc(CN2CCC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: MGOAWIRTPOOEAO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 383.46, ALogP 3.66, HBA 5, HBD 2, PSA 95.04, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ncc(CN3CCC3)cc2Cl)cc1
InChIKey: OULIGAYAPLLJJB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 392.89, ALogP 4.44, HBA 4, HBD 2, PSA 71.25, QED 0.63
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCCc2ccccc21)c1ccsc1
InChIKey: QSSYRFOLGZMPLN-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 312.44, ALogP 2.94, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1C=COc2ccccc21)c1ccsc1
InChIKey: FYGDANPUVIMKMO-SUMWQHHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 312.39, ALogP 2.86, HBA 4, HBD 1, PSA 55.56, QED 0.95
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1C=CCCC1)c1ccsc1
InChIKey: KLAPRIKTPASOCO-GXTWGEPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 262.38, ALogP 2.1, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc2C1)c1ccsc1
InChIKey: QUKVPZYBMYBTQO-FUHWJXTLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 312.44, ALogP 2.55, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)C1NCc2ccccc21)c1ccsc1
InChIKey: RGPDAGIHVSVOQP-BDBMTWCYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 298.41, ALogP 2.38, HBA 4, HBD 2, PSA 55.12, QED 0.91
Compound (SMILES): O=C(CNc1ccc(Cl)c(Cl)c1)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: MWPLJFCGBAZNPA-OFNKIYASSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.42, ALogP 5.28, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-QPPBQGQZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): Cn1c(=O)c2cnc(Nc3ccc(C(=O)O)cc3)nc2n1-c1ccccc1
InChIKey: VXPGSWUSBILLRA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 361.36, ALogP 2.56, HBA 7, HBD 2, PSA 102.04, QED 0.58
Compound (SMILES): Cc1ccc2scc(CCC(=O)N3CCC[C@H](c4ccccc4)[C@@H]3CN3CCCC3)c2c1
InChIKey: AOOWQPDVZRRXBK-RSXGOPAZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 446.66, ALogP 6.01, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3)n2)cc1
InChIKey: FBCBXRZGCIFZMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 374.32, ALogP 4.68, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
InChIKey: OZSYMOFAQHDNQJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 324.31, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(C3C=NN=N3)c(Nc3ccccc3)n2)cc1
InChIKey: CSPLUAPBXKCAEC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 373.38, ALogP 4.15, HBA 8, HBD 3, PSA 124.22, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCCC1
InChIKey: LLDHJKGIKOSILY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.55, ALogP 4.28, HBA 7, HBD 1, PSA 88.08, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCCCC1
InChIKey: IKFJFHKDXSMCLL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 451.58, ALogP 4.67, HBA 7, HBD 1, PSA 88.08, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1
InChIKey: HUADRJSOLJYWQY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 411.51, ALogP 3.75, HBA 7, HBD 1, PSA 88.08, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)C2CCCO2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: FOTUMKVUOHYWGW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.92, ALogP 4.59, HBA 5, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)CC2CCCCC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: BLZBWEDSYVXFDZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 452, ALogP 6.38, HBA 4, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: NDECJXFIPXCRJU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.54, ALogP 5.24, HBA 6, HBD 2, PSA 81.71, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
InChIKey: DNBVMOXDARBOEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 437.52, ALogP 5.28, HBA 5, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): C[N+]1(C)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
InChIKey: OSKIBTUMPHFWJH-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 436.68, ALogP 5.05, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
InChIKey: DYKWWNCEKVABFK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 646.96, ALogP 8.13, HBA 2, HBD 2, PSA 40.46, QED 0.14
Compound (SMILES): CN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.Cl.Cl
InChIKey: BTQDJTLGMUWWAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.61, ALogP 4.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): Cc1cc(CN2CCC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: YMHZFVXMJBMNAT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 372.47, ALogP 4.1, HBA 4, HBD 2, PSA 71.25, QED 0.66
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N[C@@H]1CCCc2ccccc21
InChIKey: RPWRCPNRVFIHNA-IKOFQBKESA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.63, ALogP 6.93, HBA 3, HBD 1, PSA 34.15, QED 0.45
Compound (SMILES): Cc1ccc2ccccc2c1-c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIKey: VMCSHTAQJOUXFS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 367.37, ALogP 5.63, HBA 3, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): N#Cc1cccnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: ZQPGFKNMOSRNOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 314.35, ALogP 3.45, HBA 4, HBD 2, PSA 91.8, QED 0.72
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: XCUFOYFDVQBJRW-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 272.37, ALogP 1.06, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): C=C(F)CN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: CMSMRUGCRICBLQ-WCQYABFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 268.36, ALogP 1.91, HBA 3, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): C=C(F)CN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: WDJLGAAWPRVZRR-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.41, ALogP 1.92, HBA 4, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: GTMWDGYKGVCUJD-RSXGOPAZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.55, ALogP 5.32, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C#CCN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: QRBKUYBUQLQJEH-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 292.4, ALogP 1.07, HBA 4, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): C#CCN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: BIHDNMFWZMAKEI-WCQYABFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 248.35, ALogP 1.06, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): O=C(Cc1ccsc1)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: ORGKYRFUODIKPL-RTWAWAEBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.55, ALogP 4.16, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: ZNTZIKSQFJBYMA-OFNKIYASSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.41, ALogP 5.41, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(-c3ccncc3)c(Nc3ccccc3)n2)cc1
InChIKey: SPKWZTCHOCXSNL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 383.41, ALogP 4.72, HBA 6, HBD 3, PSA 100.03, QED 0.44
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: BADKXRONBCXDKA-SXOMAYOGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.58, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIKey: WMSHTIRWIOFMAY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIKey: VRYYKMWSYKUDID-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 385.22, ALogP 4.42, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCOCC1
InChIKey: SKESCCUPXYWQLU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 453.55, ALogP 3.52, HBA 8, HBD 1, PSA 97.31, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)c1cc(Cl)c(Cl)s1
InChIKey: WECMFTVZBFOXAK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 534.48, ALogP 6.67, HBA 8, HBD 2, PSA 96.87, QED 0.25
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCSCC1
InChIKey: JNZUNNSERZOGEH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.62, ALogP 4.23, HBA 8, HBD 1, PSA 88.08, QED 0.47
Compound (SMILES): O=C(O/N=C/c1ccc(O)cc1)c1ccccc1
InChIKey: JFDFTPUDANEJOE-XNTDXEJSSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-mediated dopachrome tautomerase activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 241.25, ALogP 2.58, HBA 4, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): O=C(CCC1CCCCC1)O/N=C/c1ccc(O)cc1
InChIKey: CDPOXPCPZUVPNH-SFQUDFHCSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-mediated dopachrome tautomerase activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 275.35, ALogP 3.63, HBA 4, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): O=C(O/N=C/c1ccc(O)cc1)C1CCCCC1
InChIKey: YWZBYSBZDQWXGQ-XNTDXEJSSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-mediated dopachrome tautomerase activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 247.29, ALogP 2.85, HBA 4, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(O)cc4)oc3C)cc2)cc1
InChIKey: RIPSACORXYUVGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at PPAR alpha receptor
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 532.55, ALogP 5.07, HBA 8, HBD 2, PSA 131.56, QED 0.27
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3CO)cc2)cc1
InChIKey: SZQYQVHETQTNHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPAR gamma receptor
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 532.55, ALogP 4.55, HBA 8, HBD 2, PSA 131.56, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)CC(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: FRYNPBLEAJNBDF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.96, ALogP 5.85, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)C2CCCC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: GLISFNZNQPNQKS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.94, ALogP 5.6, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): CC(=O)Nc1cc(C)n(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: LEQUKKICQBOIPT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.85, ALogP 4.43, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)C(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: DQGUEPDTAJIVAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.91, ALogP 5.07, HBA 4, HBD 1, PSA 56.15, QED 0.61
Compound (SMILES): CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: XPJWMTPRJTUTBX-QCNRFFRDSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human O-GlcNAcase
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 299.28, ALogP -2.04, HBA 7, HBD 5, PSA 144.91, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1/C(=N/O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: NJBKCLCEXIDHDR-OANDGCGGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA (unknown origin) using pNP-O-GlcNAc as substrate assessed as inhibition constant incubated for 30 mins
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.21, ALogP -2.61, HBA 7, HBD 5, PSA 131.61, QED 0.26
Compound (SMILES): CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PBLNJFVQMUMOJY-JXZOILRNSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of rat spleen OGA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.33, ALogP -0.83, HBA 8, HBD 5, PSA 149.71, QED 0.35
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: PUAPBDKIOINQTP-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 473.6, ALogP 2.5, HBA 6, HBD 0, PSA 79.39, QED 0.59
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C(F)(F)F)c3c1OC2
InChIKey: ZXSGLSUAYLGASU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 347.29, ALogP 4.11, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C1CC1)n2CC1CCOCC1
InChIKey: LSHFOYXBMBRFSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.47, ALogP 3.13, HBA 5, HBD 0, PSA 61.19, QED 0.83
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIKey: QKMYBDCEPKMNCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 364.51, ALogP 3.55, HBA 5, HBD 0, PSA 61.19, QED 0.83
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc(CC(C)C)n2CC1CCOCC1
InChIKey: BRXDVUXXBIZTCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.51, ALogP 3.46, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N[C@H]1CCCc2ccccc21
InChIKey: RPWRCPNRVFIHNA-SKCDSABHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 440.63, ALogP 6.93, HBA 3, HBD 1, PSA 34.15, QED 0.45
Compound (SMILES): CN(CCCN(C)CCCC(O)(c1ccccc1)c1ccccc1)CCCC(O)(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: WKQSRKXBSJVAPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 550.79, ALogP 6.67, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CCC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIKey: RASOSRDDYBIKOY-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 580.86, ALogP 6.96, HBA 2, HBD 2, PSA 40.46, QED 0.14
Compound (SMILES): Cl.Cl.OC(CCCN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1)(c1ccccc1)c1ccccc1
InChIKey: VNPBUFXHTACLEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 616.89, ALogP 7.84, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): COc1c(-c2nnc(-c3ccccc3S(C)(=O)=O)n2C)ccc2ccc(Cl)cc12
InChIKey: XPWYDHMUYFJZEX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 427.91, ALogP 4.37, HBA 6, HBD 0, PSA 74.08, QED 0.48
Compound (SMILES): Cn1c(-c2cc3ccccc3cc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIKey: POYZNCSBPDZNDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 387.79, ALogP 5.97, HBA 3, HBD 0, PSA 30.71, QED 0.42
Compound (SMILES): COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc(Cl)c2ccccc12
InChIKey: WKSQNQABLSQCGP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 417.82, ALogP 5.98, HBA 4, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): COCCN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: XTOFIVJPRPHPAF-WCQYABFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 268.38, ALogP 1.07, HBA 4, HBD 1, PSA 55.56, QED 0.84
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1ccc2ccc(Cl)cc2c1O
InChIKey: YWPFKHMYRTUAIW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.79, ALogP 5.68, HBA 4, HBD 1, PSA 50.94, QED 0.47
Compound (SMILES): C=CCN(C(=O)[C@@]1(c2ccsc2)C[C@H]1CN)C1CC1
InChIKey: PUKHAHUSCTVYAW-SWLSCSKDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 276.41, ALogP 2.14, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): C#CCN(CC=C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: OMTGXKFSSPIPRK-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 274.39, ALogP 1.61, HBA 3, HBD 1, PSA 46.33, QED 0.63
Compound (SMILES): C=CCN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: RBKMRYYKCJETLF-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 294.42, ALogP 1.63, HBA 4, HBD 1, PSA 55.56, QED 0.74