lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1
InChIKey: YODKCZPCWVRTCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 282.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.46, ALogP 1.63, HBA 6, HBD 2, PSA 114.2, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccc(Br)cc4)n3)CC2)cc1
InChIKey: STFQQFBHIRCAGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 277.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 533.41, ALogP 2.84, HBA 7, HBD 2, PSA 130.75, QED 0.52
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1
InChIKey: JQMAFZCTLIJFHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 290.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 522.51, ALogP 3.1, HBA 7, HBD 2, PSA 130.75, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)cc1
InChIKey: HAPSXOFHRWGPLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 494.53, ALogP 2.83, HBA 8, HBD 2, PSA 143.89, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: RNPDTYBCYKNNMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 2.74, HBA 3, HBD 2, PSA 55.81, QED 0.86
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2)CC1
InChIKey: TYSNQBHFNAIYOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 300.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.36, ALogP 2.75, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: IRAQSPAOBMLQJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 799.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.35, ALogP 2.89, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): O=C(Nc1ccc(O)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MELLLIWJFNLRKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.8, ALogP 3.4, HBA 3, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(O)cc3)CC2)c1
InChIKey: PNPYBDONKBUKGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5296.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 311.38, ALogP 3.05, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): COc1cc2ncnc(C(C)c3cccc(Cl)c3)c2cc1OC
InChIKey: ROVZHCNAFFDJBQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.8, ALogP 4.45, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): COc1cc2ncnc(C3CCc4ccc(Cl)cc43)c2cc1OC
InChIKey: KUPWRWKMDGKQKQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.81, ALogP 4.38, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): COc1ccc2c(C(C)c3cccc(Cl)c3)ncnc2c1OC
InChIKey: PTKHJCOSJZFBNS-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.8, ALogP 4.45, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): COc1ccc2c(C3CCc4ccc(Cl)cc43)ncnc2c1OC
InChIKey: MMLGZRFGZAYZTE-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.81, ALogP 4.38, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): COc1ccc2c(C3CCc4ccc(Br)cc43)ncnc2c1OC
InChIKey: RYUWLGDIHZMPLI-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.26, ALogP 4.49, HBA 4, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): COc1ccc2c(C3CCc4ccc(F)cc43)ncnc2c1OC
InChIKey: YCFITQCWOFXFTP-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 324.36, ALogP 3.86, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12
InChIKey: TVJPHOZGPOLRKC-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length recombinant human PDE1B1 using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 305.38, ALogP 3.26, HBA 6, HBD 1, PSA 65.5, QED 0.85
Compound (SMILES): COc1cc2ncnc(N3CC(O)CC(c4ccccc4)C3)c2cc1OC
InChIKey: YJWMDLBLDAPTCW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.43, ALogP 3, HBA 6, HBD 1, PSA 67.71, QED 0.77
Compound (SMILES): COc1cc2cnnc(N3CC(O)CC(c4ccccc4)C3)c2cc1OC
InChIKey: AFWWBLFDSTUDIV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.43, ALogP 3, HBA 6, HBD 1, PSA 67.71, QED 0.77
Compound (SMILES): COc1cc2nncc(N3CC(O)CC(c4ccccc4)C3)c2cc1OC
InChIKey: ZGKBJLWRRKIBCP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 365.43, ALogP 3, HBA 6, HBD 1, PSA 67.71, QED 0.77
Compound (SMILES): COc1ccc2c(N3C[C@H](C)C[C@H](C)C3)ncnc2c1OC
InChIKey: PFSLZMPUDZGTAW-TXEJJXNPSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.39, ALogP 3.13, HBA 5, HBD 0, PSA 47.48, QED 0.87
Compound (SMILES): COc1ccc2c([C@H]3CCc4ccc(Cl)cc43)nccc2c1OC
InChIKey: RORWDTCBTBGWNA-HNNXBMFYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 339.82, ALogP 4.98, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): COc1ccc2c([C@@H]3CCc4ccc(Cl)cc43)nccc2c1OC
InChIKey: RORWDTCBTBGWNA-OAHLLOKOSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (unknown origin)
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 339.82, ALogP 4.98, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CXIJBWKOZIQDPV-FQBWVUSXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 576.6, ALogP -1.62, HBA 14, HBD 2, PSA 229.99, QED 0.13
Compound (SMILES): COc1cccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)c1
InChIKey: PCSRSYFPEVTDPK-GHRIWEEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 320.39, ALogP 4.96, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccccc2Cl)CCC1)c1ccccc1
InChIKey: RQVDVEYDCIICKC-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.81, ALogP 5.6, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(Cl)cc2)CCC1)c1ccccc1
InChIKey: SQUZTFBFULNRHS-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 324.81, ALogP 5.6, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)CCl
InChIKey: YIWJDTGZFZJZPI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 228.63, ALogP 1.65, HBA 4, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)COC(=O)c1ccc(O)cc1O
InChIKey: HEWWCXUECUFQHO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 346.29, ALogP 1.68, HBA 8, HBD 2, PSA 119.36, QED 0.46
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)COC(=O)c1cc(O)cc(O)c1
InChIKey: ZFIXBWJVPRHSGL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 59760 nM (pChEMBL 4.21999979019165)
Descriptors: MW 346.29, ALogP 1.68, HBA 8, HBD 2, PSA 119.36, QED 0.46
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)COC(=O)/C=C/c1ccc(O)cc1
InChIKey: KLRRQKYPYGJMPK-WEVVVXLNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 16130 nM (pChEMBL 4.789999961853027)
Descriptors: MW 356.33, ALogP 2.38, HBA 7, HBD 1, PSA 99.13, QED 0.35
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: RATNZZWANPYCNN-WEVVVXLNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 30850 nM (pChEMBL 4.510000228881836)
Descriptors: MW 374.78, ALogP 3.32, HBA 6, HBD 0, PSA 78.9, QED 0.32
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)CN1CCN(C)CC1
InChIKey: CAYCZSHRCKUMEV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 292.34, ALogP 0.66, HBA 6, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): COc1cc(OC)c(C(=O)N2C(=O)C(c3ccc(OC)c(OC)c3)=C(c3ccc(OC)c(OC)c3)C2=O)cc1Br
InChIKey: HTCPEAGZVHKZBH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 days by MTS assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 612.43, ALogP 4.62, HBA 9, HBD 0, PSA 109.83, QED 0.32
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)c3cc(Br)c(OCc4ccccc4)cc3OC)C2=O)cc1OC
InChIKey: UQIPIIANKSPVQD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 days by MTS assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 688.53, ALogP 6.19, HBA 9, HBD 0, PSA 109.83, QED 0.17
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)C2=O)cc1OC
InChIKey: DMTHFUKCGKGRJN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 days by MTS assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 624.6, ALogP 5.33, HBA 10, HBD 0, PSA 143.74, QED 0.12
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)c3cc(Br)c(OCc4ccccc4)cc3OCCO)C2=O)cc1OC
InChIKey: GCHHRSTVQGCNFS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 days by MTS assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 718.55, ALogP 5.55, HBA 10, HBD 1, PSA 130.06, QED 0.18
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)c3cc(Br)c(OCc4ccccc4)cc3OCCN3CCOCC3)C2=O)cc1OC
InChIKey: PKYUAOUVVSPFLP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 days by MTS assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 787.66, ALogP 5.89, HBA 11, HBD 0, PSA 122.3, QED 0.14
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)Nc3ccc4c(c3)C(=O)OC4)C2=O)cc1OC
InChIKey: KAGOMTMKPIZBLV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 days by MTS assay
Measurement: IC50 = 125.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 544.52, ALogP 3.9, HBA 9, HBD 1, PSA 129.7, QED 0.35
Compound (SMILES): CCCCC1OC(=O)c2cc(NC(=O)N3C(=O)C(c4ccc(OC)c(OC)c4)=C(c4ccc(OC)c(OC)c4)C3=O)ccc21
InChIKey: CJULHKRTFUNYTB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 days by MTS assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 600.62, ALogP 5.63, HBA 9, HBD 1, PSA 129.7, QED 0.23
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)N3CCN(CC(=O)c4ccc(OCc5ccccc5)c(OC)c4)CC3)C2=O)cc1OC
InChIKey: NUFULRRJUQGIJH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 days by MTS assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 735.79, ALogP 5.21, HBA 11, HBD 0, PSA 133.38, QED 0.13
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)N3CCN(CC(=O)c4ccc(S(C)(=O)=O)cc4)CC3)C2=O)cc1OC
InChIKey: XMYVDRYGHRTUHS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 days by MTS assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 677.73, ALogP 3.02, HBA 11, HBD 0, PSA 149.06, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)cc1
InChIKey: KRJJNZCBHDAELK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 508.03, ALogP 4.37, HBA 8, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)cc1
InChIKey: HCBBGPUNMIUVCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 464.96, ALogP 4.45, HBA 7, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)cc1
InChIKey: HYOSIQLNOXGGPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 383.84, ALogP 3.34, HBA 7, HBD 3, PSA 96.76, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2nc(Nc3cnn(CC(=O)NC)c3)ncc2Cl)cc1
InChIKey: ZPQZMGDQRNRHEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.9, ALogP 2.55, HBA 8, HBD 4, PSA 125.86, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)cc1
InChIKey: AMYIJBBLRSDKIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 427.9, ALogP 3.45, HBA 8, HBD 3, PSA 105.99, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(C(C)Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: YBDJSSVGROIEPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 522.05, ALogP 4.93, HBA 8, HBD 3, PSA 94.65, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(C(C)Nc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
InChIKey: BTUWHGQKFRWBOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 441.92, ALogP 4.01, HBA 8, HBD 3, PSA 105.99, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(CSc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: INEGCWHUCAWJDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 525.08, ALogP 5.05, HBA 8, HBD 2, PSA 82.62, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(CSc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: SDASFVKZDUZLFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 400.9, ALogP 4.02, HBA 7, HBD 2, PSA 84.73, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(CN(C)c2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: QCKWQRLAJOOCCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 397.87, ALogP 3.37, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2F)c1
InChIKey: ZOXOMNMRLHDZFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.57, ALogP 3.86, HBA 8, HBD 3, PSA 94.65, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Br)c1
InChIKey: UPHBATLYIRERJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 552.48, ALogP 4.48, HBA 8, HBD 3, PSA 94.65, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: GIUPAIJHRMXOJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.58, ALogP 4.74, HBA 8, HBD 3, PSA 94.65, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C#N)c1
InChIKey: NGHZLJNBZHVHGA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 498.59, ALogP 3.59, HBA 9, HBD 3, PSA 118.44, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C)c1
InChIKey: CESTYGNRGNQROA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 487.61, ALogP 4.03, HBA 8, HBD 3, PSA 94.65, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2OC)c1
InChIKey: XONBNOLYXWAWMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 503.61, ALogP 3.73, HBA 9, HBD 3, PSA 103.88, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCNCC4)cc3OC)ncc2C2CC2)c1
InChIKey: WLYAHJVYZQUMPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 499.62, ALogP 4.25, HBA 8, HBD 4, PSA 103.44, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIKey: VVZVXVLMMKVJKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 473.58, ALogP 3.72, HBA 8, HBD 3, PSA 94.65, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIKey: AIFRWGWZEZORFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 443.56, ALogP 3.71, HBA 7, HBD 3, PSA 85.42, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: ANOFFSQRETVGHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 467.58, ALogP 4.1, HBA 7, HBD 2, PSA 78.32, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: GVSJEEZLEXZBPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 468.57, ALogP 3.49, HBA 8, HBD 2, PSA 91.21, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)C(C)(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: CJMRXDZTLVTVHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 511.63, ALogP 3.92, HBA 7, HBD 2, PSA 93.7, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)NCc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: AGBKFEBNVRZSLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 498.59, ALogP 3.33, HBA 7, HBD 3, PSA 105.73, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: JARNJGWJRMBPFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.62, ALogP 3.67, HBA 7, HBD 2, PSA 96.94, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc(N)c2Cl)c1
InChIKey: QVOXZUNPEBUAMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 523.04, ALogP 3.95, HBA 9, HBD 4, PSA 120.67, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: BUGHAHAULLHLAQ-FYXAMSKRSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41- induced cell-cell fusion between viral envelope expressed in human HL2/3 cells to CD4/CCR5 receptor expressed TZM-bl cells after 6 hrs by luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4122.84
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(O)c(O)c2)CCC1)c1ccccc1
InChIKey: WXBRROMIYZANBF-RVDMUPIBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 322.36, ALogP 4.36, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C(C1=C(O)/C(=C/c2cccc3ccccc23)CCC1)c1ccccc1
InChIKey: RYXQDHLQFUEPNH-CAPFRKAQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.42, ALogP 6.1, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc3ccccc3c2)CCC1)c1ccccc1
InChIKey: YZNVSUYLPSASMI-LTGZKZEYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 340.42, ALogP 6.1, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(O)c(Cl)c2)CCC1)c1ccccc1
InChIKey: VRIXFLRTHIYHRG-RVDMUPIBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 340.81, ALogP 5.31, HBA 3, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(O)c(Br)c2)CCC1)c1ccccc1
InChIKey: PHSJIPVTQZIVCH-RVDMUPIBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 385.26, ALogP 5.42, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): O=C(C1=C(O)/C(=C/c2cccs2)CCC1)c1ccccc1
InChIKey: IRYZXXOMISVGDB-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 296.39, ALogP 5.01, HBA 3, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): Cc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)s1
InChIKey: DLLHBQICIXUZCV-NTCAYCPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 310.42, ALogP 5.32, HBA 3, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C(C1=C(O)/C(=C/c2cccc(F)c2)CCC1)c1ccccc1
InChIKey: UNIJDAYNSOHXLN-FOWTUZBSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 308.35, ALogP 5.09, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)c(OC)c1OC
InChIKey: YFFUUQJYACYQAC-JQIJEIRASA-N
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to MD2 (unknown origin) assessed as dissociation constant by spectrofluorimetric analysis
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 380.44, ALogP 4.97, HBA 5, HBD 1, PSA 64.99, QED 0.72
Compound (SMILES): O=C1NC(=O)C(=CNc2ccc([N+](=O)[O-])c(C(=O)O)c2)C(=O)N1
InChIKey: PSRGKVPYSZLVNL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 320.22, ALogP -0.05, HBA 7, HBD 4, PSA 167.74, QED 0.26
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1ccccc1C(=O)O
InChIKey: UNMBLQZTAKRNCQ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 12960 nM (pChEMBL 4.889999866485596)
Descriptors: MW 291.29, ALogP 0.21, HBA 5, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1cccc(C(=O)O)c1
InChIKey: LEPFREQIUCAJCT-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 21830 nM (pChEMBL 4.659999847412109)
Descriptors: MW 291.29, ALogP 0.21, HBA 5, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1ccc(C(=O)O)cc1
InChIKey: QYQGDHCFEIBAOO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.29, ALogP 0.21, HBA 5, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1ccc(C(=O)O)c(O)c1
InChIKey: UYGXUXUACVSQMK-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 307.29, ALogP -0.08, HBA 6, HBD 5, PSA 127.76, QED 0.3
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1cc([N+](=O)[O-])ccc1C(=O)O
InChIKey: BMCOCNGQLFRKDH-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 336.29, ALogP 0.12, HBA 7, HBD 4, PSA 150.67, QED 0.2
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1cc(C(=O)O)ccc1O
InChIKey: QQPINTKABOLIPL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.29, ALogP -0.08, HBA 6, HBD 5, PSA 127.76, QED 0.23
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIKey: FVVJSUSUBNIZIC-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 39760 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.29, ALogP 0.12, HBA 7, HBD 4, PSA 150.67, QED 0.2
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1cc(C(=O)O)ccc1Cl
InChIKey: GNRPFXJPTRWGPE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 26660 nM (pChEMBL 4.570000171661377)
Descriptors: MW 325.73, ALogP 0.86, HBA 5, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): O=C1NC(=O)C(=CNc2ccccc2S)C(=O)N1
InChIKey: OQBCLYYEIOWMNX-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 263.28, ALogP 0.64, HBA 5, HBD 4, PSA 87.3, QED 0.36
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1ccccc1C(F)(F)F
InChIKey: JIMCUSNKGVVRQI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 315.28, ALogP 1.53, HBA 4, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1cccc(C(F)(F)F)c1
InChIKey: UANDNCWPTXDTSG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 315.28, ALogP 1.53, HBA 4, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1cc([N+](=O)[O-])ccc1C(F)(F)F
InChIKey: OKRQHAMUQJMPJF-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 360.27, ALogP 1.44, HBA 6, HBD 3, PSA 113.37, QED 0.25
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1cc(Cl)cc(Cl)c1
InChIKey: FZAPFNIJSUXOHD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 89160 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.17, ALogP 1.82, HBA 4, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1ccc(I)cc1
InChIKey: DRLVOGHWWRRLDC-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 41330 nM (pChEMBL 4.380000114440918)
Descriptors: MW 373.18, ALogP 1.12, HBA 4, HBD 3, PSA 70.23, QED 0.31
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1ccccc1O
InChIKey: CKJYHZKAZIFMLX-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 263.28, ALogP 0.22, HBA 5, HBD 4, PSA 90.46, QED 0.27
Compound (SMILES): O=C1NC(=S)NC(=O)C1=CNc1ccccc1S
InChIKey: KRDBVMUNLWFQGY-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.35, ALogP 0.8, HBA 5, HBD 4, PSA 70.23, QED 0.28
Compound (SMILES): CC(C)CCn1ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc2c1=O
InChIKey: FSIYMAGFRRSGGY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 66.02 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.51, ALogP 3.83, HBA 5, HBD 3, PSA 100.43, QED 0.3
Compound (SMILES): COc1ccc(Cn2ccc3ccc(NC(=O)CCCCCCC(=O)NO)cc3c2=O)c(OC)c1
InChIKey: GIKBCAFOYUWQMO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 98.08 nM (pChEMBL 7.010000228881836)
Descriptors: MW 481.55, ALogP 3.85, HBA 7, HBD 3, PSA 118.89, QED 0.21
Compound (SMILES): O=C(COc1ccc(C(=O)NO)cc1)Nc1ccc2ccnc(Nc3ccc4ccccc4c3)c2c1
InChIKey: BNIFJWDIXPWDLC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 272.08 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.51, ALogP 5.27, HBA 6, HBD 4, PSA 112.58, QED 0.19
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NCc4ccc(C(=O)NO)cc4)cc23)cc1
InChIKey: ZCIBQKDQRYCXGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 323.23 nM (pChEMBL 6.489999771118164)
Descriptors: MW 398.47, ALogP 5.02, HBA 5, HBD 4, PSA 86.28, QED 0.27
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NCc4ccc(/C=C/C(=O)NO)cc4)cc23)cc1
InChIKey: KPLJHTZFLSOICT-MDWZMJQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 205.34 nM (pChEMBL 6.690000057220459)
Descriptors: MW 424.5, ALogP 5.42, HBA 5, HBD 4, PSA 86.28, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NCc4ccc(/C=C/C(=O)NO)cc4)cc23)c(Cl)c1
InChIKey: HKNBNNBWNDWYRH-YRNVUSSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 570.99 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.95, ALogP 6.07, HBA 5, HBD 4, PSA 86.28, QED 0.15
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NCc4ccc(/C=C/C(=O)NO)cc4)cc23)c(Br)c1
InChIKey: KJIFFNKVPQRPLW-YRNVUSSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 439.06 nM (pChEMBL 6.360000133514404)
Descriptors: MW 503.4, ALogP 6.18, HBA 5, HBD 4, PSA 86.28, QED 0.14
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2nc[nH]c2Br)C(=O)N2CCC[C@H]2C(N)=O)cn1
InChIKey: JDIARTVEJLXNKZ-AAEUAGOBSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.3, ALogP 0.09, HBA 6, HBD 3, PSA 146.96, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Br)NC(=O)c1nccnc1N
InChIKey: JQKWWZFDAHSXFS-UWVGGRQHSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.29, ALogP -0.64, HBA 7, HBD 4, PSA 172.98, QED 0.45
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Br)[nH]c1Br)NC(=O)c1nccnc1N
InChIKey: XYQVPHXGOHGQFR-IUCAKERBSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.18, ALogP 0.12, HBA 7, HBD 4, PSA 172.98, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)[nH]c1I)NC(=O)c1cnccn1
InChIKey: PBNFVLRTBHZJGT-ONGXEEELSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 609.17, ALogP 0.23, HBA 6, HBD 3, PSA 146.96, QED 0.4
Compound (SMILES): Cn1cnc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1Br
InChIKey: JZEDEIDXZNCULP-AAEUAGOBSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.3, ALogP -0.21, HBA 7, HBD 2, PSA 136.1, QED 0.63
Compound (SMILES): CCn1c(I)nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: DGXZNFJLWJRJCR-AAEUAGOBSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Displacement of [3H]-1-MeHis-TRH from mouse TRH-R2 expressed in HEK293 cells incubated up to 4 hrs by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 637.22, ALogP 0.72, HBA 7, HBD 2, PSA 136.1, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1
InChIKey: SGUCMEZSHNACAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 512.62, ALogP 4.2, HBA 8, HBD 4, PSA 110.44, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2Cl)c1
InChIKey: GEFQQWLDJYHNNX-OLWNVYNHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 771.34, ALogP 3.7, HBA 13, HBD 6, PSA 194.68, QED 0.04
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: NRJNVUQEXKTTJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: Ki = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 345.17, ALogP 0.84, HBA 5, HBD 1, PSA 89, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1
InChIKey: UQDVUOYWYYMUDX-FLFQWRMESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 492.46, ALogP 5.36, HBA 5, HBD 1, PSA 77.45, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2C2CCCCC2)cc1
InChIKey: QLFZIGDAGVQUNR-FLFQWRMESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.01, ALogP 5.26, HBA 5, HBD 1, PSA 77.45, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(F)cc3)n2C2CCCCC2)cc1
InChIKey: JLROBRIEUQFTSY-FLFQWRMESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 431.56, ALogP 4.74, HBA 5, HBD 1, PSA 77.45, QED 0.65