lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc2c1c(=O)n([C@H]1CCC[C@H](CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21
InChIKey: UTSANVQWUWLEDP-WMZOPIPTSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1-mediated LTC4 uptake into membrane vesicles from HeLa-T5 cells expressing MRP1
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 449.94, ALogP 5.27, HBA 5, HBD 1, PSA 77.13, QED 0.46
Compound (SMILES): O=C(O)c1ccc(Cc2ccccc2)o1
InChIKey: OYAHUAHATRUQAN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 202.21, ALogP 2.57, HBA 2, HBD 1, PSA 50.44, QED 0.83
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: NSXHCXUYOMDHEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.03, ALogP 2.93, HBA 8, HBD 0, PSA 53.84, QED 0.57
Compound (SMILES): COc1cc(Cl)c(Cl)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: PGGSJVILXJSING-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 508.48, ALogP 3.58, HBA 8, HBD 0, PSA 53.84, QED 0.53
Compound (SMILES): COc1cc(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c(Cl)cn1
InChIKey: DWSSUDCEFYBEML-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 487.99, ALogP 4.32, HBA 9, HBD 1, PSA 90.86, QED 0.42
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ccncc56)CC4)c(=O)c23)C1
InChIKey: MPEPNFOQCGMXGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6cccnc56)CC4)c(=O)c23)C1
InChIKey: ATBLUNCHMMWNHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: GPEBKBVTPDFRPO-XYMNEKABSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.65, ALogP 0.38, HBA 8, HBD 3, PSA 162.42, QED 0.41
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ncnc6ccccc56)CC4)c(=O)c23)C1
InChIKey: BNIIEOMYFXARQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 319.6 nM (pChEMBL 6.5)
Descriptors: MW 461.6, ALogP 2.21, HBA 9, HBD 0, PSA 70.39, QED 0.46
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)Nc3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: IOVDCXCEGWOHSX-RUYZJNMWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.61, ALogP 1.22, HBA 7, HBD 4, PSA 157.38, QED 0.4
Compound (SMILES): CCOc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: OKMLRNVMCKPAPH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.24, ALogP 3.04, HBA 3, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: XQRCYZUOALTFCB-SEYDZQODSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.54, ALogP -0.17, HBA 8, HBD 4, PSA 149.96, QED 0.43
Compound (SMILES): COc1c(Cl)cc(Cl)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: XBAATZNHXISDKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 508.48, ALogP 3.58, HBA 8, HBD 0, PSA 53.84, QED 0.53
Compound (SMILES): C#CCOc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: XFAYKEYGGKHAAG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 242.23, ALogP 2.66, HBA 3, HBD 1, PSA 59.67, QED 0.84
Compound (SMILES): O=C(O)c1ccc(Cc2ccc(Cl)cc2)o1
InChIKey: XYIIQMKCCKLJBO-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 236.65, ALogP 3.22, HBA 2, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): Nc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: ASHCVWNDCDTTGF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.2, ALogP 2.23, HBA 3, HBD 2, PSA 76.46, QED 0.73
Compound (SMILES): COc1ccc2ccccc2c1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: CLKHJNVUYRXMGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 489.65, ALogP 3.43, HBA 8, HBD 0, PSA 53.84, QED 0.43
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccc6ccccc6n5)CC4)c(=O)c23)C1
InChIKey: YXNUVHZNVXYVDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)n1
InChIKey: DZLCDWGLXVOROW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 487.99, ALogP 4.32, HBA 9, HBD 1, PSA 90.86, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(Cc2ccccc2Cl)o1
InChIKey: CNGZMOXSYGLTNS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 250.68, ALogP 3.15, HBA 2, HBD 1, PSA 50.44, QED 0.91
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: ASXOTWMUUUHDST-KVVKXRARSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.64, ALogP 0.1, HBA 8, HBD 3, PSA 162.42, QED 0.43
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCOCC4)cc(OC(C)C)c23)n1
InChIKey: BVMJUIRDTBOZNY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.96, ALogP 3.93, HBA 9, HBD 1, PSA 90.86, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCCC4)cc(OC(C)C)c23)n1
InChIKey: RBHWODURJKYDNR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.99, ALogP 5.08, HBA 8, HBD 1, PSA 81.63, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIKey: HDIHNBCCQWMVBW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 267.62, ALogP 3.21, HBA 4, HBD 1, PSA 93.58, QED 0.68
Compound (SMILES): O=C(O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIKey: HKMQHJBYZYAYSB-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 267.62, ALogP 3.21, HBA 4, HBD 1, PSA 93.58, QED 0.68
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]3C/C=C\C[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: METJQQYBQDJDER-NWFZKOSBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.65, ALogP 1.65, HBA 9, HBD 3, PSA 167.47, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: WWCJEETVWHRGBF-APOWWDFKSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonistic potency at human TLR4 expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 955.26, ALogP 11.67, HBA 10, HBD 5, PSA 207.02, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: WWCJEETVWHRGBF-KGXZGBMCSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonistic potency at human TLR4 expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 955.26, ALogP 11.67, HBA 10, HBD 5, PSA 207.02, QED 0.02
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: QWSXIZULYJIGLX-WMVXVUAXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.5, ALogP 0.03, HBA 8, HBD 3, PSA 147.16, QED 0.4
Compound (SMILES): OCc1ccc(-c2ccccc2Cl)o1
InChIKey: MLOIDTAKKFVGGW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.64, ALogP 3.09, HBA 2, HBD 1, PSA 33.37, QED 0.82
Compound (SMILES): CCCCN1C2CCC1CC(NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: YGVRYGYKGFIQTL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African green monkey COS7 cells after 90 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.51, ALogP 5.44, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc(Cl)cc4)C(=O)N32)C(O)O1
InChIKey: SDDQPDILPWYJBF-VNAVJBQCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.9, ALogP 0.13, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4C(F)(F)F)C(=O)N32)C(O)O1
InChIKey: IJQPLPVGYLMXIU-BRDHPUOJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.45, ALogP 0.5, HBA 7, HBD 3, PSA 134.27, QED 0.4
Compound (SMILES): NC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: VOTVXDLPEPZGRT-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.64, ALogP 2.7, HBA 2, HBD 1, PSA 56.23, QED 0.85
Compound (SMILES): NNC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: XQMRHWSGTVEDFG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 236.66, ALogP 2.2, HBA 3, HBD 2, PSA 68.26, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(-c2ccccc2Cl)o1
InChIKey: BSNIYJCQWYWCCF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 237.64, ALogP 2.72, HBA 3, HBD 2, PSA 62.47, QED 0.62
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(=O)N32)C(O)O1
InChIKey: KWCRUKJHQCBJOK-VNAVJBQCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.45, ALogP 0.5, HBA 7, HBD 3, PSA 134.27, QED 0.4
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)C(=O)N32)C(O)O1
InChIKey: XWJCGBIHOVXIJS-VNAVJBQCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.45, ALogP 0.5, HBA 7, HBD 3, PSA 134.27, QED 0.4
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: CKUPALQLHFKSPX-CMMZZUHUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.46, ALogP -0.52, HBA 7, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-HIFRSBDPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of peroxidase activity of COX1 in heep seminal vesicle by TMPD assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2Cl)o1
InChIKey: PJGGWIHXGHQXMM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 222.63, ALogP 3.3, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: IJPNRBZMRINMMR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 256.18, ALogP 3.66, HBA 2, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cc5ccccc5s4)C(=O)N32)C(O)O1
InChIKey: KVNYNGQCOXBPGZ-PVVHDGSASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.55, ALogP 0.7, HBA 8, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): CONC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: UEYOZWJAOPPION-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.67, ALogP 2.89, HBA 3, HBD 1, PSA 51.47, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: WWCJEETVWHRGBF-WUOCFRNQSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonistic potency at human TLR4 expressed in HEK293 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 955.26, ALogP 11.67, HBA 10, HBD 5, PSA 207.02, QED 0.02
Compound (SMILES): C[C@H]1CCC[C@](C)(C(F)F)[C@@]1(O)/C=C/C=C\C(=O)O
InChIKey: VUMSMGMXWJLSOL-WYGSKVGUSA-N
Target: Abscisic acid 8'-hydroxylase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FH76
Assay: Inhibitory activity against recombinant CYP707A3 in Arabidopsis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 274.31, ALogP 3.01, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4Cl)C(=O)N32)C(O)O1
InChIKey: RIHVWVMASFXAPK-BRDHPUOJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.9, ALogP 0.13, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cccc(Cl)c4)C(=O)N32)C(O)O1
InChIKey: CPCMFDHSADMUTF-VNAVJBQCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.9, ALogP 0.13, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCC(N)=O)CCc2c(Br)cccc2C1
InChIKey: FFMSBNDTNMKRKM-FZQMEUAUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity in HEK293 cells transfected with human MC1R by cAMP accumulation
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 910.91, ALogP 2.73, HBA 7, HBD 8, PSA 252.99, QED 0.03
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: GQQXKKFJUWJZOU-VXKIADEDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.52, ALogP 0.63, HBA 7, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): Oc1ccc(-c2[nH]c3ccccc3c2-c2ccc(O)cc2)cc1
InChIKey: MGOARPQWMKCCSF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 301.35, ALogP 4.91, HBA 2, HBD 3, PSA 56.25, QED 0.49
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
InChIKey: WJNQZXPCJCLCNG-JOCHJYFZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.48, ALogP 4.06, HBA 4, HBD 2, PSA 65.28, QED 0.62
Compound (SMILES): CN1C2C=C(c3ccc4c(c3)Cc3ccccc3-4)CC1CC2
InChIKey: WCMJUQVXFGLIRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 287.41, ALogP 4.51, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CN1C2C=C(C3c4ccccc4-c4ccccc43)CC1CC2
InChIKey: OAASRUWEEIXAQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 287.41, ALogP 4.59, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1C2C=C(c3ccccc3-c3ccccc3)CC1CC2
InChIKey: QBMUMECEHYHKPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 275.4, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: GJKSOGFGWQZGRL-XCVCLJGOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 239.27, ALogP 2.87, HBA 3, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(F)c1O
InChIKey: JKMQBGLZDUBJJR-JWQCQUIFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Inhibition of extracellular calcium-induced inositol triphosphate generation in rat MTC cells expressing calcium-sensing receptor
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 436.57, ALogP 4.62, HBA 4, HBD 3, PSA 55.73, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)cc3)c2)cc1
InChIKey: ZSMBKKLWWRPLBX-NTEUORMPSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 393.46, ALogP 4.4, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)c(O)c3)c2)cc1
InChIKey: QIRNCTMNXYLSQM-YRNVUSSQSA-N
Target: Beta-amylase (SINGLE PROTEIN), Hordeum vulgare
UniProt: P16098
Assay: Inhibitory activity against barley beta amylase
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 409.46, ALogP 4.1, HBA 5, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): Oc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: OITCYCYIUVYFKQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 285.35, ALogP 5.21, HBA 1, HBD 2, PSA 36.02, QED 0.52
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(OC)c(O)cc3oc12
InChIKey: ZTYHIXDBHBLOBX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 410.47, ALogP 5.04, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): Oc1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: HRWBDGGFCFVAHP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 285.35, ALogP 5.21, HBA 1, HBD 2, PSA 36.02, QED 0.52
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1
InChIKey: VNGWSBJQSMWRPW-KAYWLYCHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Inhibition of extracellular calcium-induced inositol triphosphate generation in rat MTC cells expressing calcium-sensing receptor
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 427.59, ALogP 4.65, HBA 4, HBD 2, PSA 59.29, QED 0.55
Compound (SMILES): O=C(Nc1ccc2c(c1)C=Nc1c(Cl)ncnc1O2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RGGIEVPMRLEMRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 468.22, ALogP 6.3, HBA 5, HBD 2, PSA 88.5, QED 0.34
Compound (SMILES): C[N+]1(CCl)C2C=C(c3ccccc3-c3ccccc3)CC1CC2
InChIKey: WDYVPLUNLVBVMN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 324.88, ALogP 5.31, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC(C)=CCc1c(O)c(O)cc2c(=O)c3c(O)c4c(cc3oc12)OC(C)C4(C)C
InChIKey: ZYJVDWWKUSJAQY-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 510.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.44, ALogP 4.63, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): CN1C2C=C(c3cccc(-c4ccccc4)c3)CC1CC2
InChIKey: OECITYWBFXTMBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 275.4, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2C=C(c3c[nH]c4ccccc34)CC1CC2
InChIKey: ZOMRBJBMKLVVRD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 238.33, ALogP 3.42, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
InChIKey: UIIGEZZURHDEDK-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Burke plot and Dixon plot
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 410.47, ALogP 5.04, HBA 6, HBD 3, PSA 100.13, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1
InChIKey: KDODYFOOJCIHGK-GIDUJCDVSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JIS4
Assay: Inhibition of rat TREK2 channel -mediated current expressed in HEK293 at 60 mV holding potential by patch clamp method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 393.46, ALogP 4.4, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1
InChIKey: XCEAUELSIXURQB-UUILKARUSA-N
Target: Trans-sialidase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q26964
Assay: Inhibition of Trypanosoma cruzi trans-sialidase using CF3MuSA as substrate by UV/visible spectrophotometric method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.46, ALogP 4.1, HBA 5, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3cc(O)c4c(c3oc12)C=CC(C)(C)O4
InChIKey: VDIZUJPZYMJMRS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.43
Compound (SMILES): C[C@H]1CCCC(C)(C)[C@@]1(O)/C=C/C=C\C(=O)O
InChIKey: XRNXMVZXLFUIQI-RPMWBOEFSA-N
Target: Abscisic acid 8'-hydroxylase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FH76
Assay: Inhibitory activity against recombinant CYP707A3 in Arabidopsis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 238.33, ALogP 2.76, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
InChIKey: FUEJTEBWTNXAPG-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Burke plot and Dixon plot
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): Oc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: MXMPRHRVFXJSFN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 286.33, ALogP 4.4, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): Oc1ccc(-n2c(-c3cccs3)nc3ccccc32)cc1
InChIKey: PXPYVMYIZRSPDS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 292.36, ALogP 4.46, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): CN1C2CCC1CC(O)(C1c3ccccc3-c3ccccc31)C2
InChIKey: VRVNOJASIHQHAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.42, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1C2CCC1CC(O)(C1c3ccccc3-c3ccc(Br)cc31)C2
InChIKey: QXKRLFHQZJJIMH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 384.32, ALogP 4.55, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Cn1cccc1-c1nc2ccccc2n1-c1ccc(O)cc1
InChIKey: NUXNQMXBOILMFU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 289.34, ALogP 3.74, HBA 4, HBD 1, PSA 42.98, QED 0.61
Compound (SMILES): Cc1nocc1-c1nc2ccccc2n1-c1ccc(O)cc1
InChIKey: VVQKKJATDFFYEJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 291.31, ALogP 3.69, HBA 5, HBD 1, PSA 64.08, QED 0.61
Compound (SMILES): CN1C2CCC1CC(O)(c1ccccc1-c1ccccc1)C2
InChIKey: CNTBONUVPQEEGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.41, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1C2CCC1CC(O)(c1cccc(-c3ccccc3)c1)C2
InChIKey: DCBHDYASYVFKAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 293.41, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Oc1ccc(-n2c(-c3ccccc3Cl)nc3ccccc32)cc1
InChIKey: KNZWBWRQMVDWNS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 320.78, ALogP 5.05, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): Oc1ccc(-c2noc(C(F)(F)F)c2-c2ccccc2)cc1
InChIKey: ZRHZEPFBMCFVEY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 305.25, ALogP 4.73, HBA 3, HBD 1, PSA 46.26, QED 0.74
Compound (SMILES): Oc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccccc2)cc1
InChIKey: SUWCEHWCBVMVIJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 304.27, ALogP 4.47, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: GYGKJNGSQQORRG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 269.35, ALogP 5.5, HBA 0, HBD 1, PSA 15.79, QED 0.49
Compound (SMILES): C=CC(C)(C)c1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)cc3c(=O)c2c1O
InChIKey: LVKPSBFBKBJJOB-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 567.6 nM (pChEMBL 6.25)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: HKPCUIJZMRGJRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.63, ALogP 5.05, HBA 10, HBD 2, PSA 129.65, QED 0.29
Compound (SMILES): COc1cc(-c2nn(C3CCN(Cc4ccccc4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: OIYVMRKENXOBJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 619.62, ALogP 6.33, HBA 8, HBD 2, PSA 111.19, QED 0.2
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(C#N)ccc2n1C
InChIKey: BXDOISZIOCCOSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 605.7, ALogP 4.52, HBA 11, HBD 2, PSA 149.14, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccn2c(C(=O)O)cc(C#N)c2c1)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: PNFWFELNDKGOCV-ANYOKISRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against PTP1b
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.99, HBA 6, HBD 4, PSA 161, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(C#N)cc(C(=O)O)n2c1)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BALRLUXRIVFQOY-ANYOKISRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against PTP1b
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.99, HBA 6, HBD 4, PSA 161, QED 0.34
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(F)cccc4F)c3c2)CC1
InChIKey: QDXFCQVYWUZMOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 524.56, ALogP 6.86, HBA 4, HBD 0, PSA 34.47, QED 0.27
Compound (SMILES): CCCCNC(=O)c1cc2c(C)n[nH]c2s1
InChIKey: MNXLTLCOWQQAKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.33, ALogP 2.46, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(C)n[nH]c2s1
InChIKey: ORWCFWCLFTZXTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.35, ALogP 2.8, HBA 3, HBD 1, PSA 48.99, QED 0.91
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NC3CCCCC3)cc12
InChIKey: SGCQJCPNXKHNPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.37, ALogP 3, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NCc3ccccc3)cc12
InChIKey: KASGWSVWRRHWBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.35, ALogP 2.86, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: DCRJMZNHTPDFNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.43, ALogP 4.16, HBA 3, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3cccc(Cl)c3)c12
InChIKey: QEWMJARXNKOXMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3ccc(Cl)cc3)c12
InChIKey: ZCJZGTHJIXYVGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1cccnc1
InChIKey: DBMMBUWTQUXOCE-LZYBPNLTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)Nc3ccccc3)c12
InChIKey: GSCAIAFNYPEEIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibitory activity against Plk1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.36, ALogP 2.68, HBA 4, HBD 4, PSA 112.9, QED 0.6
Compound (SMILES): CC(C)(C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: RMAKFNMXUQPJOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 587.91, ALogP 7.8, HBA 4, HBD 1, PSA 62.54, QED 0.26
Compound (SMILES): CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc2c(C#N)cc(C(=O)O)n2c1
InChIKey: TXNWJPNJWYHMHH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against PTP1b
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.49, ALogP 3.97, HBA 5, HBD 3, PSA 131.9, QED 0.45
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cc(OC)ccc1OC
InChIKey: CGRDIIOARBGIFY-GKFVBPDJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 453.67, ALogP 7.47, HBA 3, HBD 1, PSA 47.56, QED 0.19
Compound (SMILES): C[C@H](C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: URBUXCDIWBUQDI-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 573.88, ALogP 7.41, HBA 4, HBD 1, PSA 62.54, QED 0.27
Compound (SMILES): CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)O)n12)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: FWGCGVSTSUFNCA-ZYZRXSCRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against PTP1b
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 3.63, HBA 6, HBD 3, PSA 141.13, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C#N)c2cccc(O[C@@H](CC(C)C)C(=O)NC(CC(=O)O)c3ccccc3)n12
InChIKey: GBZIUPAPXTXTRI-AKRCKQFNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against PTP1b
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.54, ALogP 4.11, HBA 7, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(OC)cc1OC
InChIKey: DZIPUPGEVCQAAZ-GKFVBPDJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.67, ALogP 7.47, HBA 3, HBD 1, PSA 47.56, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(c2ccc(C)c(C)c2)CC1
InChIKey: VGRQVFVWZJBWPH-GKFVBPDJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 476.75, ALogP 8.1, HBA 2, HBD 0, PSA 23.55, QED 0.19
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccccc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: HPJNBQKLMBQDMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of TNF alpha release in THP1 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 555.93, ALogP 8.26, HBA 4, HBD 0, PSA 34.47, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: QGGDNPPFGLAESI-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.14, ALogP 8.13, HBA 2, HBD 0, PSA 23.55, QED 0.19
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: YDVBKYKVTWRKIY-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of 6xHis-tagged recombinant DPP9 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 243.31, ALogP 1.07, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccncc1
InChIKey: VBIZUNYMJSPHBH-OQLLNIDSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.25, ALogP 1.55, HBA 4, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: RCUUBRFHZZUGFH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 449.94, ALogP 3.16, HBA 5, HBD 2, PSA 77.13, QED 0.49
Compound (SMILES): COc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: FJLCUIPBRCOHAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.5, ALogP 4.42, HBA 8, HBD 3, PSA 119.98, QED 0.33
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccncc2)c1O
InChIKey: VWLOTRPSIVIFDW-CXUHLZMHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 10 mins followed by substrate addition measured for 15 mins by spectrophotometric method
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 271.28, ALogP 1.56, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1N/C(S)=N/CC(C)C
InChIKey: CVLONJGXRCEARL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity against PPAR-delta
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.8, ALogP 4, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccc(O)cc1
InChIKey: KBVOYZBDPPDBHJ-OQLLNIDSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C)cc1
InChIKey: IIGKHCOMPQGVTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 541.66, ALogP 4.46, HBA 9, HBD 2, PSA 120.42, QED 0.37
Compound (SMILES): COc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1
InChIKey: BBIXFEYHANJCTO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: BBJZKXXWFJLNRR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Binding affinity to human DHODH
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 291.31, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.77