lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: KVZYKVBUDWHPDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 415.52, ALogP 1.55, HBA 7, HBD 2, PSA 119.7, QED 0.6
Compound (SMILES): CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIKey: RACXBGIDSNEZCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.4, ALogP 2.75, HBA 5, HBD 2, PSA 78.84, QED 0.71
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIKey: QCDYMUNPZWBSLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 430.46, ALogP 2.16, HBA 6, HBD 2, PSA 95.91, QED 0.65
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCOC1
InChIKey: CTBHEABMOKRVJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 > 5300 nM (pChEMBL 5.276000022888184)
Descriptors: MW 349.42, ALogP 1.31, HBA 6, HBD 2, PSA 101.9, QED 0.74
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: NXWISJUEZUPPDJ-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.44, ALogP 1.44, HBA 6, HBD 3, PSA 112.9, QED 0.65
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCSC1
InChIKey: QPGQYBKAZOTPAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.48, ALogP 2.03, HBA 6, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1O2
InChIKey: WHBVZVAHUZFHHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.43, ALogP 1.45, HBA 6, HBD 2, PSA 101.9, QED 0.73
Compound (SMILES): CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: NYSSZLMKUOFTKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 311.39, ALogP 3.05, HBA 4, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UHTWPLFZGVNSMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 325.42, ALogP 3.1, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: JRBHYYCQSBKRFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.44, ALogP 2.47, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: SAXAFXCYPKPULO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 361.47, ALogP 2.51, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCC1
InChIKey: ZLAPMSAIBZDOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 333.42, ALogP 2.08, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCCC1
InChIKey: FYDAZRQUPOCZGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.47, ALogP 2.86, HBA 5, HBD 2, PSA 92.67, QED 0.7
Compound (SMILES): CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
InChIKey: LPYMOKHINZPBSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.4, ALogP 2.91, HBA 4, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
InChIKey: IQHKHGHDPGFXAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
InChIKey: UTCQOVZSZNFTKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.48, ALogP 2.37, HBA 5, HBD 2, PSA 92.67, QED 0.72
Compound (SMILES): O=c1ccn(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)c(=O)[nH]1
InChIKey: HUSMKQOXUIOPRU-QCNRFFRDSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 325.28, ALogP -3.21, HBA 10, HBD 4, PSA 155.49, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Oc2ccc3nccn3n2)cc1
InChIKey: KKVSVOHZYJFTQM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 for 5 mins prior to addition of 10 uM ATP using poly-GluTyr by AlphaScreen analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 345.36, ALogP 4.17, HBA 5, HBD 2, PSA 80.55, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(Oc2ccc3nccn3n2)c1
InChIKey: DUACVOORSOOZRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 for 5 mins prior to addition of 10 uM ATP using poly-GluTyr by AlphaScreen analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.36, ALogP 4.17, HBA 5, HBD 2, PSA 80.55, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: FISKNRRMNMXILF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 for 5 mins prior to addition of 10 uM ATP using poly-GluTyr by AlphaScreen analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.36, ALogP 5.18, HBA 5, HBD 2, PSA 80.55, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ccc3nccn3n2)c1
InChIKey: JSYFYBXDIWICOP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 for 5 mins prior to addition of 10 uM ATP using poly-GluTyr by AlphaScreen analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.36, ALogP 5.18, HBA 5, HBD 2, PSA 80.55, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1Oc1ccc2nccn2n1
InChIKey: KQLKQYRVWDOSNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 for 5 mins prior to addition of 10 uM ATP using poly-GluTyr by AlphaScreen analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 4.17, HBA 5, HBD 2, PSA 80.55, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1ccccc1
InChIKey: QXXOTAZGPKNRIV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 for 5 mins prior to addition of 10 uM ATP using poly-GluTyr by AlphaScreen analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.35, ALogP 3.77, HBA 5, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-R by AlphaScreen analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(Oc2ccc3nccn3n2)c1
InChIKey: GIWGYHXKKYZEQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 for 5 mins prior to addition of 10 uM ATP using poly-GluTyr by AlphaScreen analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 330.35, ALogP 3.77, HBA 5, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Oc2ccc3nccn3n2)c1
InChIKey: ZNCKHZJGGNFHHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 for 5 mins prior to addition of 10 uM ATP using poly-GluTyr by AlphaScreen analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): O=C([C@H]1O[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]1O2)N1CCCCC1
InChIKey: BKJXHTXGHDYMGI-JYJNAYRXSA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 330.38, ALogP 1.15, HBA 4, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)C1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIKey: YLFMGINTBAGZCH-RUENRELNSA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 362.43, ALogP 0.66, HBA 5, HBD 2, PSA 88.1, QED 0.74
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)C1O[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]1O2
InChIKey: YLFMGINTBAGZCH-KWEKYREISA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.43, ALogP 0.66, HBA 5, HBD 2, PSA 88.1, QED 0.74
Compound (SMILES): CC(C)C[C@H](CO)NC(=O)C1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIKey: YLFMGINTBAGZCH-FRBBGCKASA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 0.66, HBA 5, HBD 2, PSA 88.1, QED 0.74
Compound (SMILES): CC(C)C[C@H](CO)NC(=O)C1O[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]1O2
InChIKey: YLFMGINTBAGZCH-GLDWBXLXSA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 0.66, HBA 5, HBD 2, PSA 88.1, QED 0.74
Compound (SMILES): COC(=O)[C@H](CC(C)C)N1C[C@@H]2O[C@@H](C(=O)N3CCCCC3)[C@@H](O2)C1=O
InChIKey: MNTZQPYJSPFTGX-GBJTYRQASA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.43, ALogP 0.54, HBA 6, HBD 0, PSA 85.38, QED 0.66
Compound (SMILES): COC(=O)[C@H](CC(C)C)N1C[C@H]2O[C@H](C(=O)N3CCCCC3)[C@H](O2)C1=O
InChIKey: MNTZQPYJSPFTGX-AJNGGQMLSA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 0.54, HBA 6, HBD 0, PSA 85.38, QED 0.66
Compound (SMILES): COC(=O)[C@@H](CC(C)C)N1C[C@@H]2O[C@@H](C(=O)N3CCCCC3)[C@@H](O2)C1=O
InChIKey: MNTZQPYJSPFTGX-KBUPBQIOSA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.43, ALogP 0.54, HBA 6, HBD 0, PSA 85.38, QED 0.66
Compound (SMILES): COC(=O)[C@@H](CC(C)C)N1C[C@H]2O[C@H](C(=O)N3CCCCC3)[C@H](O2)C1=O
InChIKey: MNTZQPYJSPFTGX-QPSCCSFWSA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophotometric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 368.43, ALogP 0.54, HBA 6, HBD 0, PSA 85.38, QED 0.66
Compound (SMILES): CCCCNC(=O)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O)C(C)C.Cl
InChIKey: YVUYRIVSUNUZLB-ARIFJDPYSA-N
Target: Secreted aspartic protease 2 (SINGLE PROTEIN), Candida albicans
UniProt: P0CS83
Assay: Inhibition of candida albicans SAP2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 739.06, ALogP 5.06, HBA 6, HBD 3, PSA 125.53, QED 0.18
Compound (SMILES): Cl.N=C(N)c1cc2c(I)cccc2s1
InChIKey: LSGFKADNXDPWBF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 302.14, ALogP 2.79, HBA 2, HBD 2, PSA 49.87, QED 0.47
Compound (SMILES): O=C1NC2=Nc3ccccc3NC2=Nc2ccccc21
InChIKey: FAGGHIYIVJXLNL-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to uPAR
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 262.27, ALogP 2.62, HBA 4, HBD 2, PSA 65.85, QED 0.77
Compound (SMILES): N#CC(C#N)CC(=O)c1ccccc1
InChIKey: BLBGMYNEAJGTIY-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to uPAR
Measurement: Ki = 0.296 nM (pChEMBL 9.529999732971191)
Descriptors: MW 184.2, ALogP 1.92, HBA 3, HBD 0, PSA 64.65, QED 0.67
Compound (SMILES): N#Cc1cc(-c2ccccc2)n(-c2ccccn2)c1N
InChIKey: ARPIBFCWPPMIOH-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to uPAR
Measurement: Ki = 0.0333 nM (pChEMBL 10.479999542236328)
Descriptors: MW 260.3, ALogP 2.99, HBA 4, HBD 1, PSA 67.63, QED 0.77
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)cc(-c2ccccc2)n1-c1cccc(Br)c1
InChIKey: ISKVDOBRVVJLLJ-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to uPAR
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 429.32, ALogP 6.03, HBA 3, HBD 2, PSA 59.63, QED 0.37
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)cc(-c2ccccc2)n1-c1ccc(Br)cc1
InChIKey: BGAYCLAHBRWHEL-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to uPAR
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 429.32, ALogP 6.03, HBA 3, HBD 2, PSA 59.63, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc2ccccc2[nH]1)c1cc(Br)ccc1O
InChIKey: CEJNIGLBRLUIPZ-GIJQJNRQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 358.19, ALogP 3.4, HBA 3, HBD 3, PSA 77.48, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1
InChIKey: QHYADURVXKNIPR-ZVBGSRNCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 451.12, ALogP 4.55, HBA 3, HBD 3, PSA 77.48, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(I)ccc2[nH]1
InChIKey: NURICGABJZQYIP-ZVBGSRNCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 498.12, ALogP 4.39, HBA 3, HBD 3, PSA 77.48, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(O)ccc2[nH]1
InChIKey: WYRSATGRZQLAPL-AWQFTUOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 388.22, ALogP 3.5, HBA 4, HBD 4, PSA 97.71, QED 0.41
Compound (SMILES): COc1ccc2[nH]c(/C(C)=N/NC(=O)c3cc(Br)ccc3O)cc2c1
InChIKey: GASJACRDACVLPI-UFFVCSGVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 402.25, ALogP 3.8, HBA 4, HBD 3, PSA 86.71, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2[nH]1
InChIKey: BWISGSRQRSKCSR-ZVBGSRNCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.12, ALogP 4.55, HBA 3, HBD 3, PSA 77.48, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2[nH]1
InChIKey: PLXUCPUWUZJWCU-GZIVZEMBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.2, ALogP 4.07, HBA 3, HBD 3, PSA 77.48, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2[nH]1
InChIKey: NYNKFHQYLGHMKM-GZIVZEMBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.2, ALogP 4.07, HBA 3, HBD 3, PSA 77.48, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2[nH]1
InChIKey: OUUWGDMZZBFLFR-HCGXMYGOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.19, ALogP 4.21, HBA 3, HBD 3, PSA 77.48, QED 0.33
Compound (SMILES): CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C
InChIKey: VAEKLLSIEDZGMM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.25, ALogP 3.8, HBA 4, HBD 2, PSA 66.62, QED 0.53
Compound (SMILES): CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2n1C
InChIKey: FYPAIPDWDINBOL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 404.24, ALogP 3.94, HBA 4, HBD 2, PSA 66.62, QED 0.51
Compound (SMILES): CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2n1C
InChIKey: UAOSXGJONUHITM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.69, ALogP 4.45, HBA 4, HBD 2, PSA 66.62, QED 0.49
Compound (SMILES): CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C
InChIKey: FUXCBQGKUZMZDY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 465.14, ALogP 4.56, HBA 4, HBD 2, PSA 66.62, QED 0.44
Compound (SMILES): COc1ccc2c(c1)cc(C(C)=NNC(=O)c1cc(Br)ccc1O)n2C
InChIKey: CAASQYNYHBPDKC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.28, ALogP 3.81, HBA 5, HBD 2, PSA 75.85, QED 0.5
Compound (SMILES): CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2n1C
InChIKey: UVOMHRSHJFJPNQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.14, ALogP 4.56, HBA 4, HBD 2, PSA 66.62, QED 0.44
Compound (SMILES): CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2n1C
InChIKey: ZOMDSAJIKIWXCD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 422.23, ALogP 4.08, HBA 4, HBD 2, PSA 66.62, QED 0.49
Compound (SMILES): CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2n1C
InChIKey: GMYKCASPOYYORC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 422.23, ALogP 4.08, HBA 4, HBD 2, PSA 66.62, QED 0.49
Compound (SMILES): CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C
InChIKey: NDFLJHPVBZAPPR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.22, ALogP 4.22, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2s1
InChIKey: XLMQKJFTONUEAF-VXLYETTFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 389.27, ALogP 4.52, HBA 4, HBD 2, PSA 61.69, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1
InChIKey: NSDDVBGCKNSWIG-KEBDBYFISA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.22, ALogP 3.79, HBA 3, HBD 3, PSA 77.48, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2[nH]1
InChIKey: JFFVVJPZUDOAHL-ZVBGSRNCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.21, ALogP 3.93, HBA 3, HBD 3, PSA 77.48, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FCTJQMWPEJIMRC-ZVBGSRNCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.67, ALogP 4.44, HBA 3, HBD 3, PSA 77.48, QED 0.44
Compound (SMILES): O=C1N=C(NCCCc2cn(CCNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)nn2)S/C1=C\c1ccc(O)cc1
InChIKey: LBQYIWODGKQTBT-VMTNTFKOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 575.68, ALogP 3.14, HBA 11, HBD 4, PSA 154.09, QED 0.22
Compound (SMILES): O=C1N=C(NCCCn2cc(CNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)nn2)S/C1=C\c1ccc(O)cc1
InChIKey: HSDLLCUOHZVWKP-HDSGJDLKSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 561.65, ALogP 3.1, HBA 11, HBD 4, PSA 154.09, QED 0.24
Compound (SMILES): O=C1N=C(NCCCn2cc(CCNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)nn2)S/C1=C\c1ccc(O)cc1
InChIKey: WWRBYRIYLJBKBL-VMTNTFKOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 575.68, ALogP 3.14, HBA 11, HBD 4, PSA 154.09, QED 0.22
Compound (SMILES): O=C1N=C(NCCCc2cn(CCCNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)nn2)S/C1=C\c1ccc(O)cc1
InChIKey: PQOSXWDGQKCWOO-MPKYGIEOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 589.7, ALogP 3.53, HBA 11, HBD 4, PSA 154.09, QED 0.2
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)S/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: GSRANTSKGOCBPU-FDYZEBBJSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 20 mM dithiothreitol
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 852.26, ALogP 7.92, HBA 8, HBD 4, PSA 123.38, QED 0.14
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)S2)S/C1=C\c1ccc(O)c(O)c1
InChIKey: HBFQLTIVUJDKJR-VMTNTFKOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 568.68, ALogP 4.28, HBA 10, HBD 6, PSA 163.84, QED 0.14
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccccc3)S2)S/C1=C\c1ccccc1
InChIKey: FDRZMDZQBBOENY-RSFSRFMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 504.68, ALogP 5.46, HBA 6, HBD 2, PSA 82.92, QED 0.33
Compound (SMILES): O=C(O)/C=C/c1ccc(/C=C2\SC(NCCCCCCCNC3=NC(=O)/C(=C/c4ccc(/C=C/C(=O)O)cc4)S3)=NC2=O)cc1
InChIKey: BPFIORFAGJADTO-VVNFYLOJSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 644.78, ALogP 5.65, HBA 8, HBD 4, PSA 157.52, QED 0.15
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)S/C1=C\c1ccc2c(c1)OCO2
InChIKey: QPYNMNGPZWKPGC-MQDDAKQZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 592.7, ALogP 4.91, HBA 10, HBD 2, PSA 119.84, QED 0.29
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/C=C/c3ccccc3)S2)S/C1=C\C=C\c1ccccc1
InChIKey: HSJIZCCMFKWZFK-FLVZTVGWSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 556.76, ALogP 6.57, HBA 6, HBD 2, PSA 82.92, QED 0.23
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccc(-c4ccccc4)o3)S2)S/C1=C\c1ccc(-c2ccccc2)o1
InChIKey: USCRDFFSFPAXDS-USBDYYCYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 636.8, ALogP 7.98, HBA 8, HBD 2, PSA 109.2, QED 0.12
Compound (SMILES): O=C1N=C(NCCN2CCN(CCNC3=NC(=O)/C(=C/c4cc(Br)c(O)c(Br)c4)S3)CC2)S/C1=C\c1ccc(O)cc1
InChIKey: XXARKEQGQPISHL-OZKZUFLSSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 736.51, ALogP 4.06, HBA 10, HBD 4, PSA 129.86, QED 0.29
Compound (SMILES): O=C1N=C(NCCN2CCN(CCNC3=NC(=O)/C(=C/c4ccc5c(c4)OCO5)S3)CC2)S/C1=C\c1ccc(O)cc1
InChIKey: BDUVGDDWGQJQAW-YFJQDTPYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 606.73, ALogP 2.56, HBA 11, HBD 3, PSA 128.09, QED 0.38
Compound (SMILES): O=C1N=C(NCCN2CCN(CCNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)CC2)S/C1=C\C=C\c1ccccc1
InChIKey: HZFGWFLDLOQFLN-REHMVOFOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 588.76, ALogP 3.39, HBA 9, HBD 3, PSA 109.63, QED 0.38
Compound (SMILES): O=C1N=C(NCCN2CCN(CCNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)CC2)S/C1=C\C=C\c1ccco1
InChIKey: IBQMBJYUWVZYNE-JSXRQMLRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 578.72, ALogP 2.98, HBA 10, HBD 3, PSA 122.77, QED 0.38
Compound (SMILES): O=C1N=C(NCCN2CCN(CCNC3=NC(=O)/C(=C/c4ccc5[nH]ncc5c4)S3)CC2)S/C1=C\c1ccc(O)cc1
InChIKey: SHEVGEINBAZOKU-YFJQDTPYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 602.75, ALogP 2.71, HBA 10, HBD 4, PSA 138.31, QED 0.28
Compound (SMILES): O=C1N=C(NCc2ccccc2)S/C1=C\c1ccc(O)cc1
InChIKey: RHKRIBIRDXKLEM-GDNBJRDFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK-3beta expressed in Baculovirus using Ser/Thr9 peptide as substrate by Z' LYTE assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 310.38, ALogP 3.15, HBA 4, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): O=C1N=C(NCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: BAVBBBABKGHLMN-AXPXABNXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 494.6, ALogP 3.7, HBA 8, HBD 4, PSA 123.38, QED 0.34
Compound (SMILES): O=C1N=C(NCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: RSMVKKCGZXGCFZ-SIBCGJTDSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 508.63, ALogP 4.09, HBA 8, HBD 4, PSA 123.38, QED 0.31
Compound (SMILES): O=C1N=C(NCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: IBXGSMIXNWXIJX-BMJUYKDLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 522.65, ALogP 4.48, HBA 8, HBD 4, PSA 123.38, QED 0.28
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: QKEFTSSZGOAIHL-IDUDEYGOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 20 mM dithiothreitol
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 536.68, ALogP 4.87, HBA 8, HBD 4, PSA 123.38, QED 0.25
Compound (SMILES): O=C1N=C(NCCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: KDENWSRKQVEOJH-BOYKQRMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 550.71, ALogP 5.26, HBA 8, HBD 4, PSA 123.38, QED 0.22
Compound (SMILES): O=C1N=C(NCCCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: SHKHVQCWHGJJQW-GJEUYDLNSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 564.73, ALogP 5.65, HBA 8, HBD 4, PSA 123.38, QED 0.19
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cc3c(c(O)c2O)C(=O)N(Cc2ccc(F)c(Cl)c2)C3)cc1
InChIKey: ZRRJLOYVYIZONO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.94, ALogP 3.96, HBA 5, HBD 2, PSA 98.15, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: MHQLCRRZRKKSLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.81, ALogP 1.95, HBA 5, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: AOCYVMBAYNHOAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.9, ALogP 3.08, HBA 5, HBD 2, PSA 98.15, QED 0.67
Compound (SMILES): O=C1c2c(O)c(O)cc(S(=O)(=O)NCCCBr)c2CN1Cc1ccc(F)c(Cl)c1
InChIKey: IUYSFUCODCWKSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.77, ALogP 3.11, HBA 5, HBD 3, PSA 106.94, QED 0.3
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: SKWVDAVXFOGTRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.94, ALogP 2.28, HBA 6, HBD 3, PSA 110.18, QED 0.4
Compound (SMILES): O=C1c2c(O)c(O)cc(S(=O)(=O)NCCN3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1
InChIKey: XHDGSNNJCMQRAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 499.95, ALogP 1.66, HBA 7, HBD 3, PSA 119.41, QED 0.5
Compound (SMILES): O=C1c2c(O)c(O)cc(S(=O)(=O)NCCN3CCNCC3)c2CN1Cc1ccc(F)c(Cl)c1
InChIKey: GVIAPCBPCRRVFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.96, ALogP 1.23, HBA 7, HBD 4, PSA 122.21, QED 0.42
Compound (SMILES): O=C1c2c(O)c(O)cc(S(=O)(=O)NCc3ccccn3)c2CN1Cc1ccc(F)c(Cl)c1
InChIKey: WILNQKRIGGLCDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.9, ALogP 2.92, HBA 6, HBD 3, PSA 119.83, QED 0.47
Compound (SMILES): CN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1
InChIKey: KPNAJJBSGLAJJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.92, ALogP 1.98, HBA 6, HBD 2, PSA 101.39, QED 0.66
Compound (SMILES): NCCN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1
InChIKey: AZJWHUQNLDVIEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.96, ALogP 1.31, HBA 7, HBD 3, PSA 127.41, QED 0.51
Compound (SMILES): O=C1c2c(O)c(O)cc(S(=O)(=O)N3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1
InChIKey: GCFSEFLAJAHPFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 456.88, ALogP 2.07, HBA 6, HBD 2, PSA 107.38, QED 0.68
Compound (SMILES): O=C(O)CNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: GQOOVRXTBCBZFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.82, ALogP 1.41, HBA 6, HBD 4, PSA 144.24, QED 0.49
Compound (SMILES): CN(CC(=O)O)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: VVGAXOIZSFIIOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.85, ALogP 1.75, HBA 6, HBD 3, PSA 135.45, QED 0.56
Compound (SMILES): Cc1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: OBQLMVKKIGHQHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.87, ALogP 2.61, HBA 5, HBD 2, PSA 98.15, QED 0.73
Compound (SMILES): CCCCc1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: PNNCZIRWUITIQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 470.95, ALogP 3.64, HBA 5, HBD 2, PSA 98.15, QED 0.6
Compound (SMILES): CC(C)c1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: RQVWZQPBQDJGNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.92, ALogP 3.42, HBA 5, HBD 2, PSA 98.15, QED 0.67
Compound (SMILES): CC(C)c1c(O)c(O)c2c(c1S(=O)(=O)N1CCOCC1)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: CJLPTYOWTWCTPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 498.96, ALogP 3.19, HBA 6, HBD 2, PSA 107.38, QED 0.61
Compound (SMILES): Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)n1
InChIKey: OCZCGGVTHZLVHL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.47, ALogP 3.31, HBA 8, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)Nc1ccccc1
InChIKey: DHXWXYRCRSGNTI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.88, ALogP 4.2, HBA 6, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)nc1
InChIKey: KUUBJJKFLBLXLY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.89, ALogP 3.9, HBA 7, HBD 1, PSA 85.59, QED 0.4