lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: XMRROMJMKFNTQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 387.53, ALogP 3.67, HBA 6, HBD 1, PSA 75.29, QED 0.55
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIKey: MUEZMSLOVAZPOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.92, ALogP 3.64, HBA 6, HBD 1, PSA 75.29, QED 0.54
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: QZNRHAWJRNRULQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.42, ALogP 3.27, HBA 7, HBD 1, PSA 84.52, QED 0.52
Compound (SMILES): C/N=c1/c(S(=O)(=O)c2ccccc2)c(SC)nc2ccccn12
InChIKey: GINMLVYMHLSXEQ-ICFOKQHNSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.45, ALogP 2.42, HBA 6, HBD 0, PSA 63.8, QED 0.54
Compound (SMILES): CSc1nc2ccccn2/c(=N\C(C)=O)c1S(=O)(=O)c1ccccc1
InChIKey: FJBVNHBVNXHVJN-VLGSPTGOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 373.46, ALogP 2.34, HBA 6, HBD 0, PSA 80.87, QED 0.52
Compound (SMILES): CSc1nc2ccccn2c(=O)c1S(=O)(=O)c1ccccc1
InChIKey: CSFWZQBUTIOBRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 332.41, ALogP 2.25, HBA 6, HBD 0, PSA 68.51, QED 0.54
Compound (SMILES): C[S+]([O-])c1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: FAKZUQQMPVIABM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.42, ALogP 1.38, HBA 6, HBD 1, PSA 98.35, QED 0.57
Compound (SMILES): COc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: BVLXMLWWMOCFLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 315.35, ALogP 1.66, HBA 6, HBD 1, PSA 84.52, QED 0.8
Compound (SMILES): CCOc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: IXKUFRHHVCDHMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.38, ALogP 2.05, HBA 6, HBD 1, PSA 84.52, QED 0.79
Compound (SMILES): CNc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: QBFQKCAQTQWLLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 314.37, ALogP 1.69, HBA 6, HBD 2, PSA 87.32, QED 0.77
Compound (SMILES): CCNc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: AQKSYBVVAMIQGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.4, ALogP 2.08, HBA 6, HBD 2, PSA 87.32, QED 0.77
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)c(NCCO)nc2ccccn12
InChIKey: DOPDTXMPJCSBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.4, ALogP 1.05, HBA 7, HBD 3, PSA 107.55, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc3ccc(C)cn3c(=N)c2S(=O)(=O)c2ccccc2)nc1
InChIKey: WIRJKXWWWVOVDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.48, ALogP 3.4, HBA 7, HBD 2, PSA 100.21, QED 0.54
Compound (SMILES): CSc1nc2ccc(Cl)cn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: AODZKPOTUZKQMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.87, ALogP 3.02, HBA 6, HBD 1, PSA 75.29, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: FVXPDIRXYCAXCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 439.92, ALogP 5.01, HBA 5, HBD 3, PSA 91.32, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(C2CCNCC2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: SAYMJTNRPRUXTO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.01, ALogP 4.93, HBA 5, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIKey: OBLJLMQWUSSTBN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 433.33, ALogP 4.57, HBA 4, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cccc2ccccc12)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIKey: WDHLYHNQWSCJON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 483.39, ALogP 5.72, HBA 4, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIKey: GOONHLOCNHVTNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 490.4, ALogP 5.18, HBA 6, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIKey: HZWOCVNJJLPLBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 484.38, ALogP 5.12, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc2ccccc2c1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIKey: PVNJOVSPVKWPPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 483.39, ALogP 5.72, HBA 4, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIKey: DYZALBXSPBIDPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 509.43, ALogP 6.23, HBA 4, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIKey: WAKPIAPBLDELKX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 484.38, ALogP 5.12, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2ccccc2)cc1
InChIKey: NHOCYJOCDSTQFJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 345.45, ALogP 3.56, HBA 5, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2ccccc2O)cc1
InChIKey: QZMVRYKARIARSL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 361.45, ALogP 3.26, HBA 6, HBD 3, PSA 91.32, QED 0.63
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIKey: XELKSCBGLRFYJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.48, ALogP 3.56, HBA 6, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): COc1ccccc1CNc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: QFQAKJDLPCWYJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.48, ALogP 3.56, HBA 6, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1OC
InChIKey: RTQNZXRQQMQOOF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 405.5, ALogP 3.57, HBA 7, HBD 2, PSA 89.55, QED 0.6
Compound (SMILES): Nc1ccccc1CNc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: CUOCOMROZXDVOA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.46, ALogP 3.14, HBA 6, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2cccc(O)c2)cc1
InChIKey: MKLUZTVYROECKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 361.45, ALogP 3.26, HBA 6, HBD 3, PSA 91.32, QED 0.63
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1N
InChIKey: RLLOTGNQEUTEMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 390.49, ALogP 3.15, HBA 7, HBD 3, PSA 106.34, QED 0.54
Compound (SMILES): COc1ccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1O
InChIKey: UAODLIKHAONUEI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 391.47, ALogP 3.27, HBA 7, HBD 3, PSA 100.55, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2cccc3cc[nH]c23)cc1
InChIKey: QQQHALYEHUNHEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.49, ALogP 4.04, HBA 5, HBD 3, PSA 86.88, QED 0.47
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2cccc(Cl)c2Cl)cc1
InChIKey: SAZTWXSXMFDPMU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 414.34, ALogP 4.86, HBA 5, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: VWTWLTRLLPUALI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 395.89, ALogP 3.92, HBA 6, HBD 3, PSA 91.32, QED 0.59
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2cccc(F)c2O)cc1
InChIKey: VKIVVKVIDSRYLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 379.44, ALogP 3.4, HBA 6, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)cc1OC
InChIKey: VEZHQQGCQDLSCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by KINOMEscan assay
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 509.63, ALogP 6.2, HBA 6, HBD 2, PSA 86.47, QED 0.26
Compound (SMILES): CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)ccc1C
InChIKey: XLPZMZCPJRGJNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by KINOMEscan assay
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 477.55, ALogP 3.12, HBA 7, HBD 3, PSA 136.3, QED 0.35
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2cc3occ(-c4ccc5ccccc5c4)c3cc12
InChIKey: VOTMXYXIVNHYPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by KINOMEscan assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 384.39, ALogP 5.29, HBA 4, HBD 1, PSA 80.65, QED 0.43
Compound (SMILES): Cn1ncc2c(Nc3ccc(NC(=O)c4ccco4)cc3)ncnc21
InChIKey: JWLBDNDGWIGWRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by KINOMEscan assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 334.34, ALogP 2.95, HBA 7, HBD 2, PSA 97.87, QED 0.6
Compound (SMILES): N=C1/C(=C\c2ccc3c(c2)OCO3)C(=O)N=C2SC(c3cccnc3)=NN12
InChIKey: UEGURDFGPFKRMG-DKCODUPVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by KINOMEscan assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 377.39, ALogP 2.48, HBA 7, HBD 1, PSA 100.23, QED 0.81
Compound (SMILES): NC1=C(Br)C(=O)c2cccnc2C1=O
InChIKey: HMERIDRZXRVXIZ-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): COc1ccccc1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: QMSRDMGRZNPQED-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.38, ALogP 4.85, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cccc(C)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: ANPHWRACPLYYJJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.4, ALogP 5.16, HBA 3, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1cccc(Cl)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: VVOFYAIDQUPWND-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 413.82, ALogP 5.5, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): COc1cccc(F)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: QFJWRHMGPXIECF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 397.37, ALogP 4.99, HBA 3, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: IXHUYDMFYJGNQN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.43, ALogP 5.25, HBA 4, HBD 0, PSA 48, QED 0.61
Compound (SMILES): CCOc1cccc(OCC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: WZZHQNWGHYFYAQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.46, ALogP 5.64, HBA 4, HBD 0, PSA 48, QED 0.54
Compound (SMILES): COc1cc(OC)c(C2CCCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIKey: HJECQBRQQKEBMC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.43, ALogP 4.86, HBA 5, HBD 0, PSA 57.23, QED 0.62
Compound (SMILES): COc1cc(OC)c(C2CCCCN2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIKey: WYFIZSORIHXCIL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.45, ALogP 5.34, HBA 5, HBD 0, PSA 40.16, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccccc1
InChIKey: NBJKYSYCMBMYPD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 325.41, ALogP 3.96, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1c1ccccc1
InChIKey: RBXLLLSMEMUIRH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 3.96, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1CCc1ccccc1
InChIKey: FESLIGOBQLHOGH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 339.44, ALogP 4, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1C(C)c1ccc(OC(F)(F)F)cc1
InChIKey: HJVDPZHVBGLZSD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.43, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(OC(F)(F)F)c1
InChIKey: IIVWPEBDJNADDC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 409.4, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCCOc1ccc(CN2C(=O)CCCC2c2c(OC)cccc2OC)cc1
InChIKey: TVKIFJXIZXJTCQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 383.49, ALogP 4.75, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIKey: JIGAHDXVFLETEY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 417.51, ALogP 5.75, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(Oc2ccccc2)c1
InChIKey: LBXKVIGIHUOZPR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 417.51, ALogP 5.75, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIKey: UZOWSDQSAIZVCO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 401.51, ALogP 5.62, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ccccc2)c1
InChIKey: APXVOQGYSIFTDK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.51, ALogP 5.62, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: ZWOQLGWLYDNBKG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.51, ALogP 5.62, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2c1
InChIKey: OTTGQGPWYRHAGG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 375.47, ALogP 5.11, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): CSc1nc2ccc(Br)cn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: MOBJKUBVKRKOQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 410.32, ALogP 3.13, HBA 6, HBD 1, PSA 75.29, QED 0.53
Compound (SMILES): CSc1nc2ccc(C)cn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: FXMWQDGGFFKGFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 345.45, ALogP 2.68, HBA 6, HBD 1, PSA 75.29, QED 0.58
Compound (SMILES): CSc1nc2ccc(C(N)=O)cn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: WYVXOLZECZIPAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 374.45, ALogP 1.47, HBA 7, HBD 2, PSA 118.38, QED 0.53
Compound (SMILES): COC(=O)c1ccc2nc(SC)c(S(=O)(=O)c3ccccc3)c(=N)n2c1
InChIKey: NFPYIOCQSPXFEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 389.46, ALogP 2.16, HBA 8, HBD 1, PSA 101.59, QED 0.42
Compound (SMILES): CSc1nc2cc(C)ccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: ORMAZMOEUOQDIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 345.45, ALogP 2.68, HBA 6, HBD 1, PSA 75.29, QED 0.58
Compound (SMILES): CCCc1ccn2c(=N)c(S(=O)(=O)c3ccccc3)c(SC)nc2c1
InChIKey: RHPMAODCOKETGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.5, ALogP 3.32, HBA 6, HBD 1, PSA 75.29, QED 0.55
Compound (SMILES): CSc1nc2c(C)cccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: NROXRAXXPROKCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 345.45, ALogP 2.68, HBA 6, HBD 1, PSA 75.29, QED 0.58
Compound (SMILES): CSc1nc2c(Cc3ccccc3)cccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: OTEMCZFGFGQNIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.55, ALogP 3.96, HBA 6, HBD 1, PSA 75.29, QED 0.39
Compound (SMILES): CSc1nc2c(C)cc(Br)cn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: UCZYXPWMNBAAMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.35, ALogP 3.44, HBA 6, HBD 1, PSA 75.29, QED 0.52
Compound (SMILES): CSc1nc2c(C)cc(Cc3ccccc3)cn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: JVCGHWFUCDTCHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.57, ALogP 4.27, HBA 6, HBD 1, PSA 75.29, QED 0.38
Compound (SMILES): CSc1nc2c3ncccc3ccn2c(=N)c1S(=O)(=O)c1ccccc1
InChIKey: FZNQPDUVUCXVBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.47, ALogP 2.92, HBA 7, HBD 1, PSA 88.18, QED 0.33
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(OCCF)cc3)nc12
InChIKey: KBFSTBHKIJCWTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 299.31, ALogP 2.68, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): C#CCOc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: NUYAGTXNYLWDAR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 291.31, ALogP 2.34, HBA 3, HBD 2, PSA 81, QED 0.72
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(OCc4cn(CCF)nn4)cc3)nc12
InChIKey: HMAYBNNANSGTEN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.38, ALogP 2.47, HBA 6, HBD 2, PSA 111.71, QED 0.51
Compound (SMILES): O=C1NCCn2c(-c3ccc(OCCF)cc3)nc3cccc1c32
InChIKey: DUYPGBKQTGXZRE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 325.34, ALogP 2.8, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): C#CCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIKey: QAMXXAYIXDVFRX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 317.35, ALogP 2.46, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): O=C1NCCn2c(-c3ccc(OCc4cn(CCF)nn4)cc3)nc3cccc1c32
InChIKey: ZBSIHFKJTQNTMS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.42, ALogP 2.59, HBA 7, HBD 1, PSA 86.86, QED 0.53
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChIKey: XLQHUZMFAIRQAT-NSUSRNALSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrate by Michaelis-Menten equation analysis
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 460.47, ALogP -2.19, HBA 13, HBD 5, PSA 212.01, QED 0.31
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O
InChIKey: XUYOHUKLJXRHPJ-LKOGHZSDSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrate by Michaelis-Menten equation analysis
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 462.46, ALogP -1.21, HBA 12, HBD 4, PSA 191.78, QED 0.4
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YNANAXTWCZNKNG-RPLXWKFWSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrate by Michaelis-Menten equation analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 458.5, ALogP -1.52, HBA 12, HBD 5, PSA 202.78, QED 0.34
Compound (SMILES): CC(C)(CO)[C@@H](O)CNS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NORWHRFFSINURL-YCXYSXLESA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Competitive inhibition of Mycobacterium tuberculosis recombinant PanC expressed in Escherichia coli BL21 (DE3) using pantoic acid and ATP as substrate by Michaelis-Menten equation analysis
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.5, ALogP -3.17, HBA 12, HBD 7, PSA 217.97, QED 0.2
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCCC(=O)NCc3ccc(F)nc3)CC2)cc1
InChIKey: SIMROTNFANMSHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.62, ALogP 4.9, HBA 5, HBD 1, PSA 57.7, QED 0.31
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3ccc(F)nc3)CC2)cc1
InChIKey: MDEUQQCHGQKBNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 492.6, ALogP 3.74, HBA 6, HBD 1, PSA 66.93, QED 0.33
Compound (SMILES): Cc1ccccc1-c1ccccc1N1CCN(CCOCCC(=O)NCc2ccc(F)nc2)CC1
InChIKey: GHERODDCXNXPIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.6, ALogP 4.04, HBA 5, HBD 1, PSA 57.7, QED 0.35
Compound (SMILES): COc1ccccc1-c1cccc(N2CCN(CCOCCC(=O)NCc3ccc(F)nc3)CC2)c1
InChIKey: BJVXUJCYUYVLDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.6, ALogP 3.74, HBA 6, HBD 1, PSA 66.93, QED 0.33
Compound (SMILES): O=C(CCOCCN1CCN(c2ccccc2-c2ccc(F)cc2)CC1)NCc1ccc(F)nc1
InChIKey: XTFPQDSGHLRSPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 480.56, ALogP 3.87, HBA 5, HBD 1, PSA 57.7, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)CCOCCN2CCN(c3ccccc3-c3ccccc3C)CC2)cc1
InChIKey: DMQUHZAYPOZSTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 487.64, ALogP 4.52, HBA 5, HBD 1, PSA 54.04, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)CCOCCN2CCN(c3cccc(-c4ccccc4OC)c3)CC2)cc1
InChIKey: DUYJJXGRECSQOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 503.64, ALogP 4.22, HBA 6, HBD 1, PSA 63.27, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)CCOCCN2CCN(c3ccccc3-c3ccc(F)cc3)CC2)cc1
InChIKey: VRWVSOMLMPDDFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 491.61, ALogP 4.35, HBA 5, HBD 1, PSA 54.04, QED 0.4
Compound (SMILES): O=C(CCCCCN1CCN(c2ncccc2-c2ccncc2)CC1)NCc1ccc(F)nc1
InChIKey: YFULEWNHRCMJDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 462.57, ALogP 3.68, HBA 6, HBD 1, PSA 74.25, QED 0.37
Compound (SMILES): O=C(CCCCCN1CCN(c2cccnc2-c2ccncc2)CC1)NCc1ccc(F)nc1
InChIKey: XPDKHKTWWCPOKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.57, ALogP 3.68, HBA 6, HBD 1, PSA 74.25, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)CCCCCN2CCN(c3ncccc3-c3ccncc3)CC2)cc1
InChIKey: CWIFGIQTYBBWKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.62, ALogP 4.15, HBA 6, HBD 1, PSA 70.59, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)CCCCCN2CCN(c3cccnc3-c3ccncc3)CC2)cc1
InChIKey: JUOUUULXTYQMPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in HEK293-EBNA cells after 120 mins
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 473.62, ALogP 4.15, HBA 6, HBD 1, PSA 70.59, QED 0.42
Compound (SMILES): COC(=O)CNC(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: JIEDITNOGMMUSG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 260.25, ALogP 0.64, HBA 4, HBD 2, PSA 88.26, QED 0.48
Compound (SMILES): COC(=O)CC[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)OC
InChIKey: WQQBTNYLUGEZRL-CYBMUJFWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 346.34, ALogP 0.96, HBA 6, HBD 2, PSA 114.56, QED 0.44
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: WRRZPBYFMHCXPZ-CYBMUJFWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 300.31, ALogP 1.51, HBA 4, HBD 1, PSA 79.47, QED 0.53
Compound (SMILES): COC(=O)CNC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: LCXYLIPRSBIJIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 414.44, ALogP 1.66, HBA 7, HBD 1, PSA 111.54, QED 0.37
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: VGSKHFCMGREMKD-RUZDIDTESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 543.6, ALogP 3.75, HBA 7, HBD 2, PSA 127.33, QED 0.17
Compound (SMILES): COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: PFZCXQHRPXBXTI-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 494.53, ALogP 1.99, HBA 8, HBD 2, PSA 140.22, QED 0.22
Compound (SMILES): COC(=O)CC[C@@H](NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OC
InChIKey: KVBMVFBQTPCVFF-LJQANCHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 500.53, ALogP 1.98, HBA 9, HBD 1, PSA 137.84, QED 0.27
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: LKPDYIDWRMNYMP-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 454.5, ALogP 2.53, HBA 7, HBD 0, PSA 102.75, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)O)c3ccccc32)cc1
InChIKey: RFZWCDJCCQBGPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 90110 nM (pChEMBL 4.039999961853027)
Descriptors: MW 400.41, ALogP 1.57, HBA 6, HBD 2, PSA 122.54, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1
InChIKey: YQBGIYDQROGXLK-XMMPIXPASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 529.57, ALogP 3.66, HBA 6, HBD 3, PSA 138.33, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](Cc3cnc[nH]3)C(=O)O)c3ccccc32)cc1
InChIKey: NEIASVUIJSXLSS-LJQANCHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.5, ALogP 1.9, HBA 7, HBD 3, PSA 151.22, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](CCC(=O)O)C(=O)O)c3ccccc32)cc1
InChIKey: QUOINBCJRKYLMG-QGZVFWFLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 472.48, ALogP 1.8, HBA 7, HBD 3, PSA 159.84, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N3CCC[C@@H]3C(=O)O)c3ccccc32)cc1
InChIKey: MWESSEWMZVMMIU-LJQANCHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by UV-Vis spectrophotometry
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 440.48, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.48
Compound (SMILES): CCc1cnc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)nc1
InChIKey: WYMVBMLZEOFMPL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.59, ALogP 2.97, HBA 9, HBD 0, PSA 101.41, QED 0.53
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)CC2)n1
InChIKey: ALAMXYQQAKXSLD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 484.58, ALogP 3.13, HBA 10, HBD 0, PSA 114.55, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCCN2CCc3cc(S(C)(=O)=O)ccc32)CC1
InChIKey: ACCUYEGVSRMAAF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in CHO cells assessed as cAMP accumulation after 2 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.62, ALogP 4.27, HBA 5, HBD 0, PSA 66.92, QED 0.62