lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)c1cccc(Cl)c1
InChIKey: RWVCJCCAGGIZTP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 407.92, ALogP 5.79, HBA 3, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): O=C1CC(Cc2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]
InChIKey: JWGACCWJXAJASM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.49, ALogP 5.24, HBA 4, HBD 0, PSA 63.45, QED 0.43
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]
InChIKey: CUGGXUDATWGDNO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 408.45, ALogP 5.5, HBA 4, HBD 0, PSA 63.45, QED 0.42
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]
InChIKey: FFXWOAKRZXWYJW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 424.91, ALogP 6.02, HBA 4, HBD 0, PSA 63.45, QED 0.38
Compound (SMILES): O=C1CC(c2ccc(Br)cc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]
InChIKey: ROPUPNVYSHLJKL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 469.36, ALogP 6.13, HBA 4, HBD 0, PSA 63.45, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCP(=O)(O)O)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: JBACLSWVEXIEMQ-WAFMIQAASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1463.68
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@H]1C2)OCO4
InChIKey: TUTLRKKYUXPDGN-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCCO4
InChIKey: XTOFAUDOQPKYRI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.39, ALogP 2.83, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCC4
InChIKey: HYIGJQLIWSXNQW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.39, ALogP 2.99, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21
InChIKey: BMCZTYDZHNTKPR-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@H]21
InChIKey: BMCZTYDZHNTKPR-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3O)C[C@@H]21
InChIKey: XFXUXIQZJARYEF-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)[C@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: JKPISQIIWUONPB-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3CN1CC2)OCO4
InChIKey: CIEGYDLRUMZWQS-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2ccc(F)cc2)C(=O)O)cc1
InChIKey: GMFKLSJNQDPTHI-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 320.34, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): Cc1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MHJYEKYARIZDBN-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 316.38, ALogP 3.02, HBA 3, HBD 1, PSA 71.44, QED 0.7
Compound (SMILES): CCc1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RSWDBJHMEMMLHP-SFQUDFHCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 330.41, ALogP 3.28, HBA 3, HBD 1, PSA 71.44, QED 0.67
Compound (SMILES): COc1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: XCLYQFKGPOBBOL-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 332.38, ALogP 2.72, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2ccc(O)c(O)c2)C(=O)O)cc1
InChIKey: LUPLIYDMXAVKQH-MDWZMJQESA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 334.35, ALogP 2.13, HBA 5, HBD 3, PSA 111.9, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2cccc(F)c2)C(=O)O)cc1
InChIKey: QOVXGEUYAJXSPY-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 320.34, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2cccc(Br)c2)C(=O)O)cc1
InChIKey: OLTXLQWVVYYZQO-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 381.25, ALogP 3.48, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2ccc(Br)cc2)C(=O)O)cc1
InChIKey: GETDAMFWOSYFEV-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 381.25, ALogP 3.48, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O)cc1
InChIKey: GDISTPKCSVDBOT-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 370.35, ALogP 3.73, HBA 3, HBD 1, PSA 71.44, QED 0.66
Compound (SMILES): CSc1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: UGLLVIPJQKMXLI-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 348.45, ALogP 3.44, HBA 4, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: SXULTIFYGABPKU-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 380.44, ALogP 2.12, HBA 5, HBD 1, PSA 105.58, QED 0.63
Compound (SMILES): COc1cc(/C(=C\c2cccc(F)c2)C(=O)O)cc(OC)c1OC
InChIKey: SMZGXRNHBWBEOZ-RIYZIHGNSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 332.33, ALogP 3.48, HBA 4, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): COc1ccc(/C=C(/C(=O)O)c2cccc3ccccc23)cc1OC
InChIKey: DJWXBOBUQRISCA-LDADJPATSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 334.37, ALogP 4.48, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): COc1ccc(/C=C(/C(=O)O)c2ccc3ccccc3c2)cc1OC
InChIKey: JEEIUUUYJJGNLS-WOJGMQOQSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 334.37, ALogP 4.48, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): CSc1ccc(/C=C(/C(=O)O)c2ccccc2)cc1
InChIKey: OJVMOKGIWJPLTE-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 270.35, ALogP 4.03, HBA 2, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccccc2)cc1
InChIKey: PBRGWBSOMPRTNP-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.38, ALogP 2.14, HBA 4, HBD 2, PSA 100.54, QED 0.64
Compound (SMILES): CSc1ccc(/C=C(/C(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: KPLSEFPHWMHXKU-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 304.8, ALogP 4.69, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: NABYNTJSTAGTSK-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 336.8, ALogP 3.37, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: QNVNBQWTSFNZEW-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 336.8, ALogP 3.37, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): CSc1ccc(/C=C(/C(=O)O)c2cccc(Cl)c2)cc1
InChIKey: IZSDLMWPPRSJDN-OQLLNIDSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 304.8, ALogP 4.69, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C(/C(=O)O)c2cccc(Cl)c2)cc1
InChIKey: XZRPHTPUMIPYBH-OQLLNIDSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 336.8, ALogP 3.37, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C\c2cccc(Cl)c2)C(=O)O)cc1
InChIKey: FHOXSPVGPJYAHT-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 336.8, ALogP 3.37, HBA 3, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(N)n1
InChIKey: ZOZOVZWABDIYMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 258.71, ALogP 3.17, HBA 3, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(Cl)cc23)n1
InChIKey: QTOKCXOZFVIQTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 244.69, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): Nc1nccc(-n2ccc3ccc(Cl)cc32)n1
InChIKey: WMDZRXZMGILJMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 244.69, ALogP 2.66, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): Nc1nccc(-n2ccc3ccc(Br)cc32)n1
InChIKey: SXWPDFYGSHSGBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.14, ALogP 2.77, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): N#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1
InChIKey: BDYPUORSRWNQAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 235.25, ALogP 1.87, HBA 5, HBD 1, PSA 80.52, QED 0.7
Compound (SMILES): Nc1nccc(N2CCc3ccc(Br)cc32)n1
InChIKey: PGVVQWDCLLVBPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 291.15, ALogP 2.52, HBA 4, HBD 1, PSA 55.04, QED 0.88
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(F)cc23)n1
InChIKey: CLISAWKUUPAUPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 228.23, ALogP 2.35, HBA 3, HBD 2, PSA 67.59, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: KNBKWQNGLXAATJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 240.27, ALogP 2.22, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: IQZVDELBKPBSMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 235.25, ALogP 2.08, HBA 4, HBD 2, PSA 91.38, QED 0.68
Compound (SMILES): Cc1ccc2nc(C)c(-c3ccnc(N)n3)n2c1
InChIKey: WQMWNAGFFRUYJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 239.28, ALogP 1.99, HBA 5, HBD 1, PSA 69.1, QED 0.7
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1ccccn1.Cl
InChIKey: DWCHRRUESWWALO-XRZFDKQNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.48, ALogP 4.35, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: HFUQREXAYXUWTP-VQZRABBESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.51, ALogP 4.66, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(CF)n1
InChIKey: ICULXPWJMNHYSC-MLGOLLRUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C(F)F)n1
InChIKey: LKDNBDVNZXUBSU-BXUZGUMPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 439.49, ALogP 5.29, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CCc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: JBZJDJKNQPJANR-UFIUYGHPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.54, ALogP 4.92, HBA 6, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): COc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1
InChIKey: MRIYQDALPQSCHI-IUODEOHRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 419.51, ALogP 4.36, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): CNc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: ZKVGWDHRPUXFOG-XRZFDKQNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.53, ALogP 4.4, HBA 7, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(N(C)C)n1
InChIKey: WWWXSZYKLGLJCL-CZUORRHYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 432.55, ALogP 4.42, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCCc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1
InChIKey: DMJNZMXZSQWBRT-RDTXWAMCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 431.57, ALogP 5.31, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): CC(C)c1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: AVDWDZWWKUBPKK-SATBOSKTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 431.57, ALogP 5.48, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C2CC2)n1.Cl
InChIKey: CXGMXDGSMOXWGU-UFIUYGHPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 429.55, ALogP 5.23, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C2CCC2)n1.Cl
InChIKey: UOWFQOOHHORUGO-KEZWHQCISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.58, ALogP 5.62, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C2CCCC2)n1
InChIKey: QQBUKBJTUTUJSQ-DNVCBOLYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.6, ALogP 6.01, HBA 6, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): CC[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(N(C)C)n1.Cl
InChIKey: XLVHQAVWIWWIHD-SATBOSKTSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 446.58, ALogP 4.81, HBA 7, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): CCc1cccc(-c2c(-c3ccc4n[nH]cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: KYVCPWRQMLHDBR-VQZRABBESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.51, ALogP 4.91, HBA 5, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CC(C)c1cccc(-c2c(-c3ccc4n[nH]cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: XHZNXPLHHYKADY-OALZAMAHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 417.54, ALogP 5.47, HBA 5, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3n[nH]cc3c2)c1-c1cccc(N(C)C)n1.Cl
InChIKey: FHGBNVFCYPLLJP-XRZFDKQNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 418.53, ALogP 4.41, HBA 6, HBD 2, PSA 86.8, QED 0.5
Compound (SMILES): CC(C)c1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)C2CC2)n1.Cl
InChIKey: IIXGMRPSJPKJQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.54, ALogP 5.23, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)cs4)cn3)cc1)CC2
InChIKey: HOCINXKSOFDSJA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.66, ALogP 7.38, HBA 7, HBD 0, PSA 56.71, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(CN3CCc4cc(OC)c(OC)cc4C3)cs2)cc1
InChIKey: CILWRSDWEVZXPT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.51, ALogP 4.39, HBA 6, HBD 0, PSA 43.82, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(C(N)=O)cn3)cc1)CC2
InChIKey: UKVIVARPCXMWDH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 3.55, HBA 6, HBD 1, PSA 86.91, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(C(N)=S)cn3)cc1)CC2
InChIKey: XWMYZOKMVRXHDO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.55, ALogP 4.08, HBA 6, HBD 1, PSA 69.84, QED 0.56
Compound (SMILES): COc1cccc(-c2csc(-c3ccc(Oc4ccc(CN5CCc6cc(OC)c(OC)cc6C5)cc4)nc3)n2)c1
InChIKey: XTIXUZDDNPXVTI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.7, ALogP 7.25, HBA 8, HBD 0, PSA 65.94, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5cccc(O)c5)cs4)cn3)cc1)CC2
InChIKey: RBWQOGHTXCLCOW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.67, ALogP 6.95, HBA 8, HBD 1, PSA 76.94, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cn3)cc1)CC2
InChIKey: WUZOSEFDNZNOEG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.67, ALogP 7.15, HBA 9, HBD 0, PSA 99.85, QED 0.13
Compound (SMILES): Nc1nc(Nc2cccc(C(F)(F)F)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: FSZWSFUFUGCRLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 398.39, ALogP 4.48, HBA 5, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: ZESCQBMJGMJQDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 416.38, ALogP 4.62, HBA 5, HBD 3, PSA 92.51, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: YVZYNRNDTAXXKA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFR beta phosphorylation in human SF539 cells overexpressing PDGFR beta pretreated for 60 mins prior to PDGF-BB addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 511.4, ALogP 5.77, HBA 5, HBD 3, PSA 95.59, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(Cl)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: UXLOIBJZAGQBEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells overexpressing Flk-1 pretreated for 60 mins prior to VEGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 466.95, ALogP 5.66, HBA 5, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2cccc(C(F)(F)F)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: WTIRAQYVQVKKSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells overexpressing Flk-1 pretreated for 60 mins prior to VEGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 482.51, ALogP 5.89, HBA 5, HBD 3, PSA 95.59, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: DIYNUINZCGHYBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 500.5, ALogP 6.02, HBA 5, HBD 3, PSA 95.59, QED 0.28
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: GWRSBTQVOWIZTP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.44, ALogP 6.25, HBA 3, HBD 1, PSA 54.98, QED 0.36
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: SOGZGKVEHPOJKV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.44, ALogP 6.13, HBA 2, HBD 1, PSA 45.75, QED 0.38
Compound (SMILES): O=C(c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2c1)c1ccccc1C(F)(F)F
InChIKey: UHQKPUHMBPUMTP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 472.47, ALogP 7.06, HBA 3, HBD 1, PSA 54.98, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@@H](COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-QFIPXVFZSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-JOCHJYFZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at human LPA1 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
InChIKey: QZHWXBYUIWJGDD-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 426.6, ALogP 5.73, HBA 4, HBD 2, PSA 68.15, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.[Na+]
InChIKey: JZDLPGVYJPWQNT-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.63, ALogP 6.12, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC(COC)COP([O-])(O)=S.[Na+]
InChIKey: KTWPYUZVWBPKHU-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(N[C@@H]4CCCNC4)n3)ccc2c1
InChIKey: QTZBCHXGQNTVCK-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 420.52, ALogP 4.8, HBA 6, HBD 2, PSA 67.66, QED 0.44
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccccc43)n2)C1
InChIKey: PGKIIPYIXYUNOE-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 488.6, ALogP 5.45, HBA 6, HBD 1, PSA 75.94, QED 0.36
Compound (SMILES): COc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(N[C@@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: LNKSHWILIURXAN-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 518.62, ALogP 5.46, HBA 7, HBD 1, PSA 85.17, QED 0.32
Compound (SMILES): COc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
InChIKey: HWLPUOSBEAGBSQ-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 518.62, ALogP 5.46, HBA 7, HBD 1, PSA 85.17, QED 0.32
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc(Cl)c(Cl)c4)nc4ccccc43)n2)C1
InChIKey: HHDRDYGKYXSQBA-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.43, ALogP 5.6, HBA 6, HBD 1, PSA 75.94, QED 0.38
Compound (SMILES): Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCCCC2)n1
InChIKey: QMIXCBREDNAFJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.53, ALogP 6.09, HBA 6, HBD 2, PSA 75.86, QED 0.36
Compound (SMILES): Oc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIKey: NDZUGGRYLOMQOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 435.53, ALogP 6.09, HBA 6, HBD 2, PSA 75.86, QED 0.36
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccco1
InChIKey: RIAOSVMITNWHAH-XDERILFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from kappa-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 640.74, ALogP 2.43, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(C(=O)O)c2C)cc1
InChIKey: JENSCTHFDKMRBS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) by enzyme inhibition assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 401.44, ALogP 6.11, HBA 3, HBD 1, PSA 59.42, QED 0.44
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(C(N)=O)c2C)cc1
InChIKey: DSDLRJOPEDMQJK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) by enzyme inhibition assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 400.45, ALogP 5.51, HBA 3, HBD 1, PSA 65.21, QED 0.48
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(C(=O)NCCOCCN)c2C)cc1
InChIKey: IDFZVKOWUHJMBY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) by enzyme inhibition assay
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 487.58, ALogP 5.12, HBA 5, HBD 2, PSA 86.47, QED 0.3
Compound (SMILES): CCCOc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: BZHOKRHEEJKAOE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 307.35, ALogP 4.39, HBA 3, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): COc1cccc2c(C(=O)O)cc(-c3ccccc3)nc12
InChIKey: ASHDEYOBUFZOND-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 279.3, ALogP 3.61, HBA 3, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): Cc1c(-c2ccc(C(C)C)cc2)nc2ccccc2c1C(=O)O
InChIKey: QCYDLUSRDGFADT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.38, ALogP 5.03, HBA 2, HBD 1, PSA 50.19, QED 0.74