lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: XBUXXJUEBFDQHD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: XBUXXJUEBFDQHD-NHCUHLMSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1ccc([C@@H]2C[C@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: XBUXXJUEBFDQHD-SFTDATJTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1cccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
InChIKey: HWOXGSYLOCRIMO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
InChIKey: HWOXGSYLOCRIMO-NHCUHLMSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1cccc([C@@H]2C[C@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
InChIKey: HWOXGSYLOCRIMO-SFTDATJTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cn1
InChIKey: WIPJMZDAHAGGLW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 555.85, ALogP 8.12, HBA 5, HBD 1, PSA 85.45, QED 0.24
Compound (SMILES): O=C(O)c1cncc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
InChIKey: SBCKIOLJRVQMFK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 555.85, ALogP 8.12, HBA 5, HBD 1, PSA 85.45, QED 0.24
Compound (SMILES): CC(C)n1nc(C(=O)O)cc1C1CC1c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: OVLGBZJMJCQCMG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.9, ALogP 8.5, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): CC(C)n1nc(C(=O)O)cc1[C@@H]1C[C@H]1c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: OVLGBZJMJCQCMG-RBUKOAKNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 586.9, ALogP 8.5, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): Cn1nc(C(=O)O)c2ccc(C3CC3c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)cc21
InChIKey: XVRQMMDRSOAMJJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 608.91, ALogP 8.61, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: RQKFFSAFDLENHQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 631.97, ALogP 7.72, HBA 6, HBD 1, PSA 98.5, QED 0.2
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc([C@@H]2C[C@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: RQKFFSAFDLENHQ-VXKWHMMOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 631.97, ALogP 7.72, HBA 6, HBD 1, PSA 98.5, QED 0.2
Compound (SMILES): Clc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1CC1c1ccc(-c2nnn[nH]2)nc1
InChIKey: LLAYWKQGNBCRJZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 579.88, ALogP 7.6, HBA 7, HBD 1, PSA 102.61, QED 0.2
Compound (SMILES): O=C(O)CNC(=O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: YTQLUZBGWZQARS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 611.91, ALogP 7.84, HBA 5, HBD 2, PSA 101.66, QED 0.19
Compound (SMILES): O=C(NCCS(=O)(=O)O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: KCIHDFUMQGXFFF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 1372 nM (pChEMBL 5.860000133514404)
Descriptors: MW 661.99, ALogP 7.65, HBA 6, HBD 2, PSA 118.73, QED 0.16
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@H](c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: CEDVQQBJHWLXPI-MXVIHJGJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 568.88, ALogP 9.12, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@@H](c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: CEDVQQBJHWLXPI-BGYRXZFFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 568.88, ALogP 9.12, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@](O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: BLUPXUIEWBLQAV-ZOXYEEGJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 584.88, ALogP 8.22, HBA 5, HBD 2, PSA 92.79, QED 0.22
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@](O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)cc1
InChIKey: QHDIUVPBUZOQJN-ZOXYEEGJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 584.88, ALogP 8.22, HBA 5, HBD 2, PSA 92.79, QED 0.22
Compound (SMILES): CO[C@]1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C[C@H](c2cccc(C(=O)O)c2)C1
InChIKey: SVDIXBKDHATQRG-VYFJIZOZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 598.91, ALogP 8.88, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CCO[C@]1(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C[C@H](c2cccc(C(=O)O)c2)C1
InChIKey: SMDWLPRLUOUPSS-VDVQIJNHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 612.94, ALogP 9.27, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@](OCCO)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: WMCDAJXORMHUQQ-VDVQIJNHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 628.94, ALogP 8.24, HBA 6, HBD 2, PSA 102.02, QED 0.17
Compound (SMILES): CC(C)n1nc(C(=O)O)cc1[C@H]1C[C@](O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C1
InChIKey: KHTWMUPBBFFKQN-JUYNHDIISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 616.93, ALogP 8, HBA 7, HBD 2, PSA 110.61, QED 0.2
Compound (SMILES): Cn1nc(C(=O)O)c2ccc([C@H]3C[C@](O)(c4ccc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)cc4Cl)C3)cc21
InChIKey: KPBBOMNCCUQQCP-MEMSOADYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 638.94, ALogP 8.11, HBA 7, HBD 2, PSA 110.61, QED 0.18
Compound (SMILES): O=C(O)c1cccc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: PDOUFQOWISOLIC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 585.87, ALogP 7.16, HBA 6, HBD 2, PSA 96.03, QED 0.23
Compound (SMILES): O=C(O)c1cncc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
InChIKey: RECGOOIVMAFZGM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expressed in HEK-293 cells co-expressing pFRluc by mammalian one hybrid assay
Measurement: EC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 586.86, ALogP 6.56, HBA 7, HBD 2, PSA 108.92, QED 0.24
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(C5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: NUMZOUWDKZZHAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 521.45, ALogP 6.76, HBA 5, HBD 2, PSA 82.72, QED 0.27
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N5C[C@@H](C)N[C@@H](C)C5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JZMMRIIMJLFYOI-XYPWUTKMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 536.47, ALogP 6.13, HBA 6, HBD 3, PSA 94.75, QED 0.25
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: BAWZESLJEVSFRN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.44, ALogP 5.7, HBA 6, HBD 2, PSA 85.96, QED 0.31
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(N(C)C(=O)CN(C)C)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: FARNSAZMRIPYES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 538.44, ALogP 5.47, HBA 6, HBD 2, PSA 103.03, QED 0.28
Compound (SMILES): CC(Oc1ccc2[nH]nc(-c3nc4cc(CCO)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: KJAJDINGBBZCDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.34, ALogP 5.48, HBA 5, HBD 3, PSA 99.71, QED 0.31
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIKey: BAWZESLJEVSFRN-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.44, ALogP 5.7, HBA 6, HBD 2, PSA 85.96, QED 0.31
Compound (SMILES): O=c1cc(-c2cc(O)c(O)cc2Cc2ccccc2)oc2cc(O)cc(O)c12
InChIKey: YZHNQMGHXBKYIT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) using FAM-Bid peptide as substrate by fluorescence polarization-based assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.36, ALogP 3.87, HBA 6, HBD 4, PSA 111.13, QED 0.4
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3cc(O)c(O)cc3Cc3ccccc3)oc2c1
InChIKey: XEDIVVGQTOTJSS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) using FAM-Bid peptide as substrate by fluorescence polarization-based assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.39, ALogP 4.18, HBA 6, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): CCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIKey: DUEKVISQHAGTMD-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by spectrophotometric method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.49, ALogP 3.61, HBA 4, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): CCCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIKey: GFFIMABVDTTYPO-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.52, ALogP 4, HBA 4, HBD 0, PSA 51.88, QED 0.51
Compound (SMILES): CCCCCCCCCC(C)C1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIKey: JMXXPJNOLYALNC-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by spectrophotometric method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.6, ALogP 5.03, HBA 4, HBD 0, PSA 51.88, QED 0.39
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1
InChIKey: ZFCDNONWGMYBHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 314.36, ALogP 3.44, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)C1CCOCC1
InChIKey: FXWFTCYWKMRSGN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC2: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. HDAC2-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tween-20 (Zymed 00-3005), 0.005% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC+1.5xTrypsin: 225nM Trypsin(Worthinton)+0.2 ug/ml HDAC2 (BPS Inc) in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -80C. 3xSubstrate: 13.8uM Substrate in assay buffer BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 296.37, ALogP 3.3, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccncc2)cc1NC(=O)C1CCOCC1
InChIKey: QOXDPHKBAHJSPC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC2: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. HDAC2-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tween-20 (Zymed 00-3005), 0.005% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC+1.5xTrypsin: 225nM Trypsin(Worthinton)+0.2 ug/ml HDAC2 (BPS Inc) in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -80C. 3xSubstrate: 13.8uM Substrate in assay buffer BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 297.36, ALogP 2.7, HBA 4, HBD 2, PSA 77.24, QED 0.85
Compound (SMILES): Nc1ccc(-c2cccnc2)cc1NC(=O)C1CCOCC1
InChIKey: HYAZKPMDQHTRMV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC2: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. HDAC2-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tween-20 (Zymed 00-3005), 0.005% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC+1.5xTrypsin: 225nM Trypsin(Worthinton)+0.2 ug/ml HDAC2 (BPS Inc) in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -80C. 3xSubstrate: 13.8uM Substrate in assay buffer BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.36, ALogP 2.7, HBA 4, HBD 2, PSA 77.24, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(Cl)cc2)cc1NC(=O)C1CCOCC1
InChIKey: SYFXSABDVJCEFI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC2: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. HDAC2-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0.001% Tween-20 (Zymed 00-3005), 0.005% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC+1.5xTrypsin: 225nM Trypsin(Worthinton)+0.2 ug/ml HDAC2 (BPS Inc) in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -80C. 3xSubstrate: 13.8uM Substrate in assay buffer BPS Enzyme and Substrate amounts (per well).
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 330.82, ALogP 3.95, HBA 3, HBD 2, PSA 64.35, QED 0.84
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@H]1CCCCO1
InChIKey: XNQXGDUSAYAYNB-QGZVFWFLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.36, ALogP 3.58, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1CCCCO1
InChIKey: XNQXGDUSAYAYNB-KRWDZBQOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 314.36, ALogP 3.58, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCCOC1
InChIKey: UZLKENXSFHFRJQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 314.36, ALogP 3.44, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCc2ccccc2O1
InChIKey: ABPFJJGEOBFFPG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 362.4, ALogP 4.41, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1Cc2ccccc2CO1
InChIKey: FVTBTHDXSZOXNU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.4, ALogP 4.15, HBA 3, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1COc2ccccc2C1
InChIKey: XUSNOOWXXNLURK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 362.4, ALogP 4.26, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1C2COCC21
InChIKey: IFZXXRSSOBBLAV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 312.34, ALogP 2.91, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: SBKJRDAJADZOCH-XGBSXSJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human recombinant HDAC1 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 340.4, ALogP 3.97, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: SBKJRDAJADZOCH-ACHSLPGTSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpressed in fall armyworm Sf9 cells using carboxyfluorescein (FAM)-labeled acetylated/ trifluoroacetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.4, ALogP 3.97, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1Cl
InChIKey: CCKWMWIBTCPOKM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.32, ALogP 5, HBA 6, HBD 1, PSA 71.75, QED 0.5
Compound (SMILES): Clc1cccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)c1
InChIKey: AKVSJXRSIWVHQE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.84, ALogP 3.17, HBA 6, HBD 1, PSA 71.75, QED 0.77
Compound (SMILES): Clc1cccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)c1
InChIKey: KZYRIPLWMMBMBL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 392.88, ALogP 4.35, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
InChIKey: UEVMXEZUMHYJAY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 352.42, ALogP 2.52, HBA 7, HBD 1, PSA 80.98, QED 0.78
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)cc1
InChIKey: MQDVTXABMFOTPZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 388.46, ALogP 3.7, HBA 7, HBD 1, PSA 80.98, QED 0.58
Compound (SMILES): c1cc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)ccn1
InChIKey: LGMXKAFOZXXFQI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.38, ALogP 1.91, HBA 7, HBD 1, PSA 84.64, QED 0.78
Compound (SMILES): c1ccc(-c2cc(-c3nnc4n3N=C(c3ccncc3)CS4)[nH]n2)cc1
InChIKey: XWNUPPQOQUEWGH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.42, ALogP 3.09, HBA 7, HBD 1, PSA 84.64, QED 0.61
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)s1
InChIKey: MFKNYPKFTRCBBQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.87, ALogP 3.23, HBA 7, HBD 1, PSA 71.75, QED 0.76
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2)s1
InChIKey: QVEWLOKTIAQSDI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.9, ALogP 4.41, HBA 7, HBD 1, PSA 71.75, QED 0.55
Compound (SMILES): C1=Nn2c(nnc2-c2[nH]nc3c2CCC3)SC1
InChIKey: IXJCFQCADDLFOG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.3, ALogP 1.1, HBA 6, HBD 1, PSA 71.75, QED 0.82
Compound (SMILES): C1=Nn2c(nnc2-c2cc(-c3ccccc3)n[nH]2)SC1
InChIKey: DMAQGOLEDCMJHD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.33, ALogP 2.27, HBA 6, HBD 1, PSA 71.75, QED 0.78
Compound (SMILES): C1CCC(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)CC1
InChIKey: KIRLBJSSZPKSLP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.45, ALogP 3.05, HBA 6, HBD 1, PSA 71.75, QED 0.92
Compound (SMILES): c1ccc(-c2cc(-c3nnc4n3N=C(C3CCCCC3)CS4)[nH]n2)cc1
InChIKey: HUDOWYBEANTLQD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.48, ALogP 4.23, HBA 6, HBD 1, PSA 71.75, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(CP(=O)(O)O)cc1
InChIKey: BVNLYJVVVUDOPS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed-type inhibition of human recombinant ATX using FS3 as substrate assessed as enzyme-substrate-inhibitor complex incubated for 2 hrs by Michaelis-Menten equation analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.5, ALogP 6.61, HBA 1, HBD 2, PSA 57.53, QED 0.27
Compound (SMILES): O=C(CCCc1c[nH]nn1)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIKey: GAMSNABJTRSYDT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) assessed as decrease in choline release
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 440.33, ALogP 3.35, HBA 5, HBD 2, PSA 100.21, QED 0.69
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: HEAMPEAZFMWFJG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 398.88, ALogP 4.57, HBA 6, HBD 1, PSA 72.94, QED 0.54
Compound (SMILES): CC1Sc2nnc(-c3[nH]nc4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIKey: FXYPPPBQIAYYJT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.31, ALogP 4.21, HBA 6, HBD 1, PSA 71.75, QED 0.69
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2C)cc1
InChIKey: VXXGLIVQSASNGZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.45, ALogP 2.91, HBA 7, HBD 1, PSA 80.98, QED 0.77
Compound (SMILES): CC1Sc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N=C1c1ccccc1
InChIKey: OMXOROAIBLTXLR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 372.46, ALogP 4.08, HBA 6, HBD 1, PSA 71.75, QED 0.59
Compound (SMILES): CC1Sc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N=C1c1ccccc1
InChIKey: FZNDXSOXXZDUFL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.45, ALogP 4.22, HBA 6, HBD 1, PSA 71.75, QED 0.57
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(F)cc4)n[nH]3)SC2C)cc1
InChIKey: TZGVQABFOBPYPG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.47, ALogP 4.23, HBA 7, HBD 1, PSA 80.98, QED 0.53
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(Cl)cc4)n[nH]3)SC2C)cc1
InChIKey: GQZXBKZMCYRMGK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 436.93, ALogP 4.74, HBA 7, HBD 1, PSA 80.98, QED 0.5
Compound (SMILES): CC(C)C1Sc2nnc(-c3[nH]nc4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIKey: TYTNAFBMEWHFMM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.37, ALogP 4.85, HBA 6, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2C(C)C)cc1
InChIKey: BJURHHLGABZERL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.5, ALogP 3.55, HBA 7, HBD 1, PSA 80.98, QED 0.73
Compound (SMILES): CC(C)CC1Sc2nnc(-c3[nH]nc4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIKey: TWKJMYNCQSTQIM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.4, ALogP 5.24, HBA 6, HBD 1, PSA 71.75, QED 0.59
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2CC(C)C)cc1
InChIKey: DQADBSJRDGCWQF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.56, ALogP 5.12, HBA 7, HBD 1, PSA 80.98, QED 0.45
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2Cc2ccccc2)cc1Cl
InChIKey: XCBQOVRKAWIVSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.41, ALogP 5.43, HBA 6, HBD 1, PSA 71.75, QED 0.42
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2CCN)cc1
InChIKey: QVOHKXJSSDTGGL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, FIRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 431.53, ALogP 3.42, HBA 8, HBD 2, PSA 107, QED 0.48
Compound (SMILES): CC1(C)Sc2nnc(-c3[nH]nc4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OAVBVPBWKZMCDP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFNgamma-induced STAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.34, ALogP 4.6, HBA 6, HBD 1, PSA 71.75, QED 0.66
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: BEWRVZZHISITDQ-HUUCEWRRSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant human ERAP2 using R-AMC as substrate measured for 15 to 30 mins by microplate fluorescence reader method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 326.38, ALogP 2.32, HBA 3, HBD 3, PSA 106.41, QED 0.61
Compound (SMILES): NCc1ccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)cc1
InChIKey: GJIDXMBXAKRGEE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.41, ALogP 1.97, HBA 5, HBD 4, PSA 139.53, QED 0.45
Compound (SMILES): C[C@]1(O)C[C@](c2cc(C(F)(F)F)ccn2)([C@H](O)c2ccccn2)C1
InChIKey: MTJXDHFAWXGXIN-BZUAXINKSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Antagonist activity at human TRPV3 expressed in recombinant HEK293 cells assessed as inhibition of 2-APB induced calcium flux by FLIPR analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 338.33, ALogP 3.01, HBA 4, HBD 2, PSA 66.24, QED 0.9
Compound (SMILES): COC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCCCC2)O1
InChIKey: PIACJYTWONPTEW-WMZOPIPTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.43, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCC(c3ccccc3)CC2)O1
InChIKey: FMXAKFKRYBIZNH-UPVQGACJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 393.53, ALogP 4.5, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(Cc3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: DTKZLRNMMJFGPD-NSKWMCEGSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human GST-tagged SIRT2 overexpressed in Escherichia coli DH5alpha assessed as deacetylation activity using [3H]-MPSDKTIGG as substrate measured after overnight incubation by liquid scintillation counting method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 656.95, ALogP 11.14, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3cc(F)ccc3c2=O)cc1
InChIKey: SZIZWPIYIUDOFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.44, ALogP 1.71, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: TVMWEYGODLSZLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 395.89, ALogP 2.23, HBA 6, HBD 2, PSA 95.05, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3c(Cl)cccc3c2=O)cc1
InChIKey: KVZTWQJIXGPMFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 395.89, ALogP 2.23, HBA 6, HBD 2, PSA 95.05, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3cc(Br)ccc3c2=O)cc1
InChIKey: PXEPAVVOXLHKLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 440.34, ALogP 2.34, HBA 6, HBD 2, PSA 95.05, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3ccc(I)cc3c2=O)cc1
InChIKey: UITUCGCVTPTKRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 487.34, ALogP 2.18, HBA 6, HBD 2, PSA 95.05, QED 0.34
Compound (SMILES): Cc1ccc2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: DMVDQLBXICEXCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 375.48, ALogP 1.88, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: KJUDFFKBDXOGAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 375.48, ALogP 1.88, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: HBHWKYQYGWPPBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 389.5, ALogP 2.19, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): COc1ccc2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: WSCGZHDPFIJIGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 391.47, ALogP 1.58, HBA 7, HBD 2, PSA 104.28, QED 0.51
Compound (SMILES): COc1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc2c1
InChIKey: ALESKEGPRSQLON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 391.47, ALogP 1.58, HBA 7, HBD 2, PSA 104.28, QED 0.51
Compound (SMILES): COc1cccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: BRRQEOILTONIKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 391.47, ALogP 1.58, HBA 7, HBD 2, PSA 104.28, QED 0.51
Compound (SMILES): COc1cc2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2cc1OC
InChIKey: LDICHMWNCGARIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.5, ALogP 1.59, HBA 8, HBD 2, PSA 113.51, QED 0.46
Compound (SMILES): COc1cc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc2c(OC)c1OC
InChIKey: VVDOXKUULQAKFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.53, ALogP 1.6, HBA 9, HBD 2, PSA 122.74, QED 0.41
Compound (SMILES): Cc1sc2ccccc2c1[C@@H]1C=CN=CN1
InChIKey: RQSGXVVELWHRNI-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction in tolbutamide 4-hydroxylation by LC-MS/MS analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 228.32, ALogP 3.4, HBA 3, HBD 1, PSA 24.39, QED 0.79