lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2cc(N3CCN(S(=O)(=O)N4CCC5(CC4)CN(C4CC4)C(=O)CO5)CC3)ccc2c1
InChIKey: CYDDJMGGISBCPH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.63, ALogP 1.93, HBA 6, HBD 0, PSA 97.19, QED 0.62
Compound (SMILES): CC1(C)N=C(c2ccc(-c3c[nH]c4ccccc34)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIKey: LRPAHVDIDTWWBL-GOSISDBHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase KR domain (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 454.57, ALogP 4.46, HBA 3, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc4nncn4c3)CC2)cc1NC(=O)c1ccc(Cl)nc1
InChIKey: QSQRAVRJTGGAFI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase KR domain (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 474.95, ALogP 4.36, HBA 6, HBD 1, PSA 92.49, QED 0.44
Compound (SMILES): CCCSc1nc(N/N=C/c2cccc(O)c2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: IYFJEZZMXGJZFM-ASPHORIHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of P2Y12 receptor in human platelet assessed as reduction in ADP-induced VASP phosphorylation by flow cytometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 445.51, ALogP 0.9, HBA 12, HBD 5, PSA 161.8, QED 0.15
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: IOAXFSWDXANYFR-PXUYLAPPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR in human HaCaT cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.65, ALogP 4.68, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)CC[C@H](O)C(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: IOAXFSWDXANYFR-MWPQPVTGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR in human HaCaT cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 270.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.65, ALogP 4.68, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1ccc2c(c1)CNCC2)C(=O)O.Cl
InChIKey: QSZOPZDWBAPZFI-LMOVPXPDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 454.55, ALogP -0.26, HBA 6, HBD 5, PSA 153.7, QED 0.29
Compound (SMILES): CC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: JAVDJDQEDRNTQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 206.17, ALogP 2.21, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: GIGJIIJGHXYZQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 6.47 nM (pChEMBL 8.1899995803833)
Descriptors: MW 220.19, ALogP 2.6, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CCCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: QWJQWXDSWXGISZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 234.22, ALogP 2.99, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): CCC(CC)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: YYGHBQVPXHKCRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 234.22, ALogP 2.99, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): O=C(c1cnn(C2CCCC2)c1)C(F)(F)F
InChIKey: VSAZMHWIUAZWGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 232.21, ALogP 2.74, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(C)Cn1cc(C(=O)C(F)(F)F)cn1
InChIKey: OUPUWBKBRTXEIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 220.19, ALogP 2.28, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(C)(C)c1cccc(C(=O)C(F)F)c1
InChIKey: ACIBUVSZJSBTER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 6.05 nM (pChEMBL 8.220000267028809)
Descriptors: MW 212.24, ALogP 3.43, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: FFMMFXZONQYESO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 188.18, ALogP 1.91, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: KIPNKBSUTXPLGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 202.2, ALogP 2.3, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CCCC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: QYQDDTYKNXOHKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 216.23, ALogP 2.69, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCC(CC)n1cc(C(=O)C(F)F)cn1
InChIKey: OMWCMVDBFIANLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 216.23, ALogP 2.69, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=C(c1cnn(C2CCCC2)c1)C(F)F
InChIKey: LCJHAMFHXGMYLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 214.21, ALogP 2.45, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): CC(C)Cn1cc(C(=O)C(F)F)cn1
InChIKey: SJSTZEWGUCLUTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 202.2, ALogP 1.99, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CC(C)(C)c1cccc(C(=O)CF)c1
InChIKey: GQBFKBBDGKNSLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 194.25, ALogP 3.14, HBA 1, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)CF)cn1
InChIKey: FBYSAQUXVSAHSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 170.19, ALogP 1.62, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCC(C)n1cc(C(=O)CF)cn1
InChIKey: MKFBTCMZCVVDQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 184.21, ALogP 2.01, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCCC(C)n1cc(C(=O)CF)cn1
InChIKey: GKQNVTASUWRGSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 198.24, ALogP 2.4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCC(CC)n1cc(C(=O)CF)cn1
InChIKey: NWHBKNONEOGQEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 198.24, ALogP 2.4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(CF)c1cnn(C2CCCC2)c1
InChIKey: IUCANLAVDXMGCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 196.22, ALogP 2.15, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CC(C)Cn1cc(C(=O)CF)cn1
InChIKey: ICORYXMUVRLABT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 10 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.21, ALogP 1.69, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CC(=O)C(F)(F)CCC(C)(C)C
InChIKey: VSNJJLPUDBPXPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 178.22, ALogP 3.04, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)co1
InChIKey: CQHHEYYGBKJGFL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Competitive inhibition of SET7 (unknown origin) after 60 mins by AlphaLISA method in presence of SAM
Measurement: IC50 = 89180 nM (pChEMBL 4.050000190734863)
Descriptors: MW 246.22, ALogP 2.75, HBA 4, HBD 1, PSA 85.38, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: HOJSRIZTXFOCQL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Competitive inhibition of SET7 (unknown origin) after 60 mins by AlphaLISA method in presence of SAM
Measurement: IC50 = 30040 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.29, ALogP 2.86, HBA 5, HBD 1, PSA 90.7, QED 0.68
Compound (SMILES): CCOC(=O)Cn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: UKUNYSLKFZQMGM-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 346.39, ALogP 3.71, HBA 4, HBD 1, PSA 64.09, QED 0.57
Compound (SMILES): N#CCCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: YBYGRRULPVLBRP-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.36, ALogP 4.06, HBA 3, HBD 1, PSA 61.58, QED 0.62
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2ccc3c(ccn3CCO)c12
InChIKey: JKXPONARUZUSIG-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 304.35, ALogP 3.14, HBA 3, HBD 2, PSA 58.02, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(ccc4c3ccn4CC3CC3)[nH]2)cc1OC
InChIKey: JEHBNHDNBROFBE-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.44, ALogP 4.58, HBA 4, HBD 1, PSA 56.25, QED 0.56
Compound (SMILES): CCC(=O)n1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: HQWWLKQHVHQGDY-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.2, HBA 3, HBD 1, PSA 54.86, QED 0.6
Compound (SMILES): O=C(C1CC1)n1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: QZZUKNCKHDUBAX-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 328.37, ALogP 4.2, HBA 3, HBD 1, PSA 54.86, QED 0.6
Compound (SMILES): O=C(C1CC1)N1CCc2c1ccc1[nH]c(-c3ccccc3)cc(=O)c21
InChIKey: WBRJTHUHTGBQOY-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.39, ALogP 3.49, HBA 2, HBD 1, PSA 53.17, QED 0.78
Compound (SMILES): CCn1ccc2c3c(OC)cc(-c4ccccc4)nc3ccc21
InChIKey: YBNOUGCGLXCQLO-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 302.38, ALogP 4.89, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): CCn1ccc2c3c(OC(=O)OCc4ccccc4)cc(-c4ccccc4)nc3ccc21
InChIKey: IJMCCQZDRWXQNY-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 422.48, ALogP 6.59, HBA 5, HBD 0, PSA 53.35, QED 0.3
Compound (SMILES): CCn1ccc2c3c(=O)cc(-c4ccccc4)n(C)c3ccc21
InChIKey: STDMQNOIXIKKDH-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 302.38, ALogP 4.18, HBA 3, HBD 0, PSA 26.93, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2ccc3c(ccn3CCCO)c12
InChIKey: ZZVFOLYKGGLXAO-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.38, ALogP 3.53, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=C(O)CCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: KAPUGOVSEOOEIO-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.36, ALogP 3.62, HBA 3, HBD 2, PSA 75.09, QED 0.6
Compound (SMILES): O=C(O)Cn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: VYBXMNROFUWSAT-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.33, ALogP 3.23, HBA 3, HBD 2, PSA 75.09, QED 0.61
Compound (SMILES): Cl.NCCCn1ccc2c3c(O)cc(-c4ccccc4)nc3ccc21
InChIKey: ZOMVJBCZLKSZFY-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.39, ALogP 3.91, HBA 4, HBD 2, PSA 64.07, QED 0.6
Compound (SMILES): CCOC(=O)CCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21
InChIKey: XPQJLRNKOTVYFP-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization assessed as protein assembly after 20 mins by turbidimetric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 360.41, ALogP 4.1, HBA 4, HBD 1, PSA 64.09, QED 0.55
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OEQZPFWOEOOISR-AKTKKGGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of iFit-FL from FKBP51 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 747.88, ALogP 7.16, HBA 10, HBD 1, PSA 139.29, QED 0.14
Compound (SMILES): COc1cc(OC)cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)C2CCCCC2)c1
InChIKey: WCJKXYDSZKCXFG-GEPWALDNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of iFit-FL from FKBP51 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 717.86, ALogP 7.15, HBA 9, HBD 1, PSA 130.06, QED 0.15
Compound (SMILES): COc1cccc([C@@H](C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)C2CCCCC2)c1
InChIKey: NNWBKWYGTHGRIN-ITNZDWJRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of iFit-FL from FKBP51 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 687.83, ALogP 7.14, HBA 8, HBD 1, PSA 120.83, QED 0.17
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2ccccc2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: POAFNNRQISTGEJ-QUBOUHRKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 657.8, ALogP 7.13, HBA 7, HBD 1, PSA 111.6, QED 0.18
Compound (SMILES): C=CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)C1CCCCC1
InChIKey: QCEQPSMCNSJSSB-MJSOWUPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 621.77, ALogP 6.54, HBA 7, HBD 1, PSA 111.6, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CTOXKQBQZFPDGF-LDVROUIZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 595.73, ALogP 5.98, HBA 7, HBD 1, PSA 111.6, QED 0.28
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)CC2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: QVTQZAUDPHYKEF-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 581.71, ALogP 5.74, HBA 7, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): COCOC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1)C1CCCCC1
InChIKey: COYXOZFNYZRGSD-ZTJXOPACSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 710.91, ALogP 5.83, HBA 10, HBD 0, PSA 105.23, QED 0.11
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CO)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: UFTJDLKPOPTRCG-OUYGKKDFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 666.86, ALogP 5.2, HBA 9, HBD 1, PSA 107, QED 0.26
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](COC(C)=O)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: RBLHYUSDMMXIOI-ZTJXOPACSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 708.89, ALogP 5.77, HBA 10, HBD 0, PSA 113.07, QED 0.2
Compound (SMILES): COCO[C@H](C)[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1)C1CCCCC1
InChIKey: CTKOLDQWZIXZAE-AJKFSELOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 724.94, ALogP 6.22, HBA 10, HBD 0, PSA 105.23, QED 0.13
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@@H](C)O)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: RUPZPRKPEAFHDB-JEPHQYQUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 680.88, ALogP 5.59, HBA 9, HBD 1, PSA 107, QED 0.24
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C(C)=O)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: NANYDKODZUUJMW-YTFBDJPQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 678.87, ALogP 5.8, HBA 9, HBD 0, PSA 103.84, QED 0.17
Compound (SMILES): C/C=C/[C@@H](O)[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1)C1CCCCC1
InChIKey: VQUPFINQQWGWJI-KMANDWRCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 706.92, ALogP 6.15, HBA 9, HBD 1, PSA 107, QED 0.16
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C2CCCCC2)[C@H](O)C(C)C)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: AGNQEWGMERNIMW-BGZPVFPPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 708.94, ALogP 6.23, HBA 9, HBD 1, PSA 107, QED 0.2
Compound (SMILES): COCO[C@H](CC(C)C)[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCCN2CCOCC2)c1)C1CCCCC1
InChIKey: WIMFZXGKDXNLEF-GIDAZOJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 767.02, ALogP 7.24, HBA 10, HBD 0, PSA 105.23, QED 0.1
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@H](O)CC(C)C)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: APLZHKKBYPDDKH-BJPOHKFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 722.96, ALogP 6.62, HBA 9, HBD 1, PSA 107, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C2CCCCC2)[C@H](O)c2ccccc2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: IURDLFPQNBEHOC-NJYHNNHUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 742.95, ALogP 6.94, HBA 9, HBD 1, PSA 107, QED 0.16
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Competitive fluorescence polarization binding assay (FKBP5)
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
InChIKey: XELJYZITRZHXDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 549.65, ALogP 5.13, HBA 7, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1
InChIKey: GBCKRVFSRNVEOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 549.65, ALogP 5.13, HBA 7, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(N)cc1
InChIKey: XEQZESLQIKOUAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 519.67, ALogP 4.81, HBA 6, HBD 2, PSA 123.56, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(N)c1
InChIKey: NNPCSBWURCGCBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 519.67, ALogP 4.81, HBA 6, HBD 2, PSA 123.56, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZGQHZEDUFBEHQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 659.83, ALogP 6.03, HBA 7, HBD 2, PSA 143.71, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIKey: OVBJXRKEFCLDPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 673.86, ALogP 6.33, HBA 7, HBD 2, PSA 143.71, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIKey: HZUPRCMKJDIJCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 689.86, ALogP 6.03, HBA 8, HBD 2, PSA 152.94, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: JDGBESBPGDFPFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 738.73, ALogP 6.79, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)c(C)c1
InChIKey: FJATVDRILQFLBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 701.91, ALogP 6.95, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: YUYBPZKYWPNHHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 709.89, ALogP 7.18, HBA 7, HBD 2, PSA 143.71, QED 0.22
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: QNDZXOJKFBMSKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 659.83, ALogP 6.03, HBA 7, HBD 2, PSA 143.71, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)cc1
InChIKey: SGPJHCHZBWEFLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 673.86, ALogP 6.33, HBA 7, HBD 2, PSA 143.71, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)cc1
InChIKey: XIELCZGHLSBOSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 689.86, ALogP 6.03, HBA 8, HBD 2, PSA 152.94, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: NMRVFRYIFBTSLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 738.73, ALogP 6.79, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)c(C)c1
InChIKey: NFJDQICJUMRGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 701.91, ALogP 6.95, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: NQZUDRUZBFMADH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 709.89, ALogP 7.18, HBA 7, HBD 2, PSA 143.71, QED 0.22
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIKey: LZILEQYIQFONPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 2.95, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(F)c4)nn3)cc2o1
InChIKey: FPAYGZSFDMDGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 3.09, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc2o1
InChIKey: MCWLIUONRNBVEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.76, ALogP 3.61, HBA 6, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(Br)c4)nn3)cc2o1
InChIKey: SUNCOTOCUZJYSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.22, ALogP 3.72, HBA 6, HBD 0, PSA 70.15, QED 0.49
Compound (SMILES): COc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: GMEVNZGJRMYVKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 210.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 349.35, ALogP 2.96, HBA 7, HBD 0, PSA 79.38, QED 0.52
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(F)cc4)nn3)cc2o1
InChIKey: GSHZAVMULBGMCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.31, ALogP 3.09, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(C(F)(F)F)cc4)nn3)cc2o1
InChIKey: GTDVHWNQTPBKAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 239.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.32, ALogP 3.97, HBA 6, HBD 0, PSA 70.15, QED 0.5
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(O)cc4)nn3)cc2o1
InChIKey: ZSCKAXRHIRDYSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 242.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.32, ALogP 2.66, HBA 7, HBD 1, PSA 90.38, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: BTZBYLGUPBBXFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 240.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.33, ALogP 2.65, HBA 7, HBD 1, PSA 107.45, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: WIUDCHLBGORNGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 172.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 398.4, ALogP 1.6, HBA 8, HBD 1, PSA 130.31, QED 0.51
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIKey: YHJCJMURBWECJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.38, ALogP 3.37, HBA 8, HBD 0, PSA 100.36, QED 0.43
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(COc4ccccc4)nn3)ccc12
InChIKey: GSYHUWGTCOWOMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 1243.2 nM (pChEMBL 5.909999847412109)
Descriptors: MW 333.35, ALogP 3.26, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(CSc4ccccc4)nn3)ccc12
InChIKey: YVLSMICQQJATAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 2137.9 nM (pChEMBL 5.670000076293945)
Descriptors: MW 349.42, ALogP 3.97, HBA 6, HBD 0, PSA 60.92, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(CNc4ccccc4)nn3)ccc12
InChIKey: SFUZCYOWOKPQLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 246.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 332.36, ALogP 3.29, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): Br.CN1CCOC(O)(c2ccc(C3CCCCC3)cc2)C1
InChIKey: FVLCHQJXUCEVTH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as reduction in conversion of [3H]farnesyl pyrophosphate to squalene incubated for 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.39, ALogP 2.84, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Br.OC1(c2ccc(C3CCCCC3)cc2)CN2CCCCC2CO1
InChIKey: VLTDRXRHDLVYQE-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as reduction in conversion of [3H]farnesyl pyrophosphate to squalene incubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 315.46, ALogP 3.76, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Br.CN1CC(O)(c2ccc(C3CCCCC3)cc2)OC2CCCCC21
InChIKey: SYBIGPPHSIXOQL-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as reduction in conversion of [3H]farnesyl pyrophosphate to squalene incubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 329.48, ALogP 4.15, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCCCS(=O)(=O)N[C@H](CNC(=O)CCNC(=O)c1ccc2c(c1)CNCC2)C(=O)O.Cl
InChIKey: QSZOPZDWBAPZFI-UNTBIKODSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 454.55, ALogP -0.26, HBA 6, HBD 5, PSA 153.7, QED 0.29
Compound (SMILES): Cl.O=C(CCNC(=O)c1ccc2c(c1)CNCC2)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZVNLEVLXCOBXQA-FYZYNONXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 474.54, ALogP 0, HBA 6, HBD 5, PSA 153.7, QED 0.32
Compound (SMILES): Cl.O=C(CCNC(=O)c1ccc2c(c1)CNCC2)NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZVNLEVLXCOBXQA-FSRHSHDFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.54, ALogP 0, HBA 6, HBD 5, PSA 153.7, QED 0.32
Compound (SMILES): Cl.Cl.NCCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1
InChIKey: YFLHSEUKNGRONM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 closed form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.37, ALogP -0.38, HBA 6, HBD 4, PSA 116.14, QED 0.61
Compound (SMILES): Cl.Cl.NCCCC(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1
InChIKey: CYLBAXLUYPIGCS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 closed form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.39, ALogP 0.01, HBA 6, HBD 4, PSA 116.14, QED 0.61
Compound (SMILES): Cl.Cl.O=C(Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1)C1CCNCC1
InChIKey: XJJWGPMQDSWZNJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 closed form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.43, ALogP 0.27, HBA 6, HBD 4, PSA 102.15, QED 0.63
Compound (SMILES): O=C(CCn1c2ccccc2c2ccccc21)N[C@@H](CS)C(=O)O
InChIKey: XOIPMYXVYYOFIN-AWEZNQCLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using FPP/dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 342.42, ALogP 2.68, HBA 4, HBD 3, PSA 71.33, QED 0.6
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)N[C@@H](CS)C(=O)O
InChIKey: ANDUCBBZAFOUAO-LBPRGKRZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using FPP/dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 374.49, ALogP 3.18, HBA 5, HBD 3, PSA 69.64, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)CCn1c2ccccc2c2ccccc21)C(=O)O
InChIKey: WGJAHUBTCWNFTC-INIZCTEOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using FPP/dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.47, ALogP 3.51, HBA 4, HBD 2, PSA 71.33, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)O
InChIKey: HGXLXQVWGBALSS-AWEZNQCLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using FPP/dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 402.54, ALogP 4, HBA 5, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)N[C@@H](CO)C(=O)O
InChIKey: WLUIXLPUBKVBMK-LBPRGKRZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using FPP/dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.42, ALogP 2.24, HBA 5, HBD 3, PSA 89.87, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)O
InChIKey: GGMDFDNBALVTDC-IBGZPJMESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using FPP/dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.47, ALogP 3.9, HBA 4, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): CSCC[C@H](NC(=O)CCN1c2ccccc2Sc2ccc(Cl)cc21)C(=O)O
InChIKey: FOWSSJYHWYMKNC-AWEZNQCLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using FPP/dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 436.99, ALogP 4.66, HBA 5, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): O=C(CCn1c2ccccc2c2ccccc21)OCCS
InChIKey: VFWSNBWNCKSUNQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 299.39, ALogP 3.66, HBA 4, HBD 1, PSA 31.23, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(S(F)(F)(F)(F)F)c1
InChIKey: AOSAIHVVLGCXQM-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1cccc(Nc2cccc(S(F)(F)(F)(F)F)c2)c1
InChIKey: FFUYABNKRZIFBU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69