lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: MFOAVNTXCHPXMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 341.78, ALogP 2.57, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: GFTIIZOQGNWJOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.23, ALogP 2.68, HBA 4, HBD 3, PSA 110.52, QED 0.75
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(I)cc2)cc1
InChIKey: NUXDIUJRAZEEGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.23, ALogP 2.52, HBA 4, HBD 3, PSA 110.52, QED 0.64
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: QEZZEWBRAXYKME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 332.34, ALogP 1.78, HBA 5, HBD 3, PSA 134.31, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: OJQDPXLMKPLZFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 337.36, ALogP 1.92, HBA 5, HBD 3, PSA 119.75, QED 0.77
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: YDGDTYXPQJTSNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 383.43, ALogP 3.58, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HDPJLNUUPQEZJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: OHYPSOMCJGAUFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 397.28, ALogP 2.61, HBA 4, HBD 3, PSA 110.52, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1
InChIKey: YMBTXUQHYPVEMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 397.46, ALogP 3.5, HBA 4, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: BGURBSUNICIDAK-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 335.39, ALogP 1.63, HBA 4, HBD 3, PSA 110.52, QED 0.74
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YSKYPWKIZVHERB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 352.33, ALogP 1.82, HBA 6, HBD 3, PSA 153.66, QED 0.55
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: JYJCBMGAIGSQFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 350.4, ALogP 1.98, HBA 5, HBD 3, PSA 113.76, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIKey: RZLWFYRRJBCINR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.3, ALogP 2.33, HBA 4, HBD 3, PSA 110.52, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: HGVHSNXRZYOTPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 335.39, ALogP 2.53, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: KCPLKDIULNNYHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 379.39, ALogP 2.09, HBA 6, HBD 3, PSA 136.82, QED 0.66
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: AIRAKQOXEIFHQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.39, ALogP 3.07, HBA 4, HBD 3, PSA 110.52, QED 0.67
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1
InChIKey: JQNKTKMEJUJUJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 422.21, ALogP 2.95, HBA 4, HBD 3, PSA 110.52, QED 0.7
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1
InChIKey: TUPLRCXIILJOKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 410.67, ALogP 3.87, HBA 4, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UJZSCIYBFDLVFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 365.46, ALogP 2.36, HBA 4, HBD 3, PSA 110.52, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HRNVEWJUAQCSBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.22, ALogP 3.22, HBA 4, HBD 3, PSA 110.52, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: DHDWGNGZXIUYFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 341.78, ALogP 2.57, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: XHTGRFBIHWSAHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 343.31, ALogP 2.19, HBA 4, HBD 3, PSA 110.52, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c(C)c1
InChIKey: GBCLVBGBUWXYHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 351.38, ALogP 2.23, HBA 5, HBD 3, PSA 119.75, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: IBEFZIYKUFEEEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 383.43, ALogP 3.58, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIKey: NFUCEOQMBSDLLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DSXXTEFWYKBSEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 399.43, ALogP 3.71, HBA 5, HBD 3, PSA 119.75, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: QGHXALKJWBYFLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.37, ALogP 2.12, HBA 5, HBD 3, PSA 127.59, QED 0.71
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: NNILPWIOCNHOKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.37, ALogP 2.12, HBA 5, HBD 3, PSA 127.59, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XIWDINBVTQFNPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 413.46, ALogP 3.49, HBA 5, HBD 3, PSA 119.75, QED 0.55
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: LUQXIYMXRZWQOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.38, ALogP 2.23, HBA 5, HBD 3, PSA 119.75, QED 0.76
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: TVOOLZYASKFLSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.38, ALogP 2.31, HBA 5, HBD 3, PSA 119.75, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: KWEBYPYSJJQFED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 335.39, ALogP 1.9, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccc(CNS(C)(=O)=O)cc4)cc23)c1
InChIKey: MYLPKVZOKNWTDT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human A2780 cells assessed as Hsp70 upregulation after 24 hrs by immunostaining method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.6, ALogP 3.49, HBA 5, HBD 3, PSA 115.39, QED 0.35
Compound (SMILES): CCc1cc(F)c2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: FSXXQAXUJKNDPO-SSEXGKCCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Modulation of human GAL4-fused PPARgamma LBD expressed in COS7 cells co-expressing pG5luc by luciferase reporter gene based transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.54, ALogP 4.7, HBA 7, HBD 3, PSA 122.16, QED 0.39
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3C(=O)NC)n1)c2OC
InChIKey: UNCWKKAXUDLWHL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.98, ALogP 4.67, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)cc21
InChIKey: UTPGMJXBHKIZDL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.98, ALogP 4.67, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC
InChIKey: GLGNXYJARSMNGJ-VKTIVEEGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 497, ALogP 3.66, HBA 7, HBD 3, PSA 122.47, QED 0.5
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc21
InChIKey: RLDIJFHXXAQFAJ-CMLPYJLWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497, ALogP 3.66, HBA 7, HBD 3, PSA 122.47, QED 0.5
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n1)c2OC
InChIKey: NXKBBURYGABXCP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 545.07, ALogP 4.57, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccccc12
InChIKey: OENWMSHFDNZIBX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 459.59, ALogP 6.27, HBA 3, HBD 0, PSA 36.44, QED 0.36
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)c1cc2c(Cc3ccccc3)n[nH]c2cc1O
InChIKey: CPMQCYVAAOTGPW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.89, ALogP 4.78, HBA 3, HBD 2, PSA 69.22, QED 0.5
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4)cc23)c1
InChIKey: JTCGRDMMRLTULM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Recombinant Hsp90 [His-Tev-huHsp90-alpha (9-236)] was immobilized on a Biacore CM5 chip at 25 degrees C and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Hsp90 was applied at a concentration of 20 ug/mL with 50uM 17-DMAG.Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 580.77 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.47, ALogP 4.44, HBA 3, HBD 2, PSA 69.22, QED 0.53
Compound (SMILES): CN(Cc1ccc(CNS(C)(=O)=O)cc1)C(=O)c1cc2c(Cc3cccc(Cl)c3)n[nH]c2cc1O
InChIKey: KBWLLBQRVQWYAU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human A2780 cells assessed as Hsp70 upregulation after 24 hrs by immunostaining method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.02, ALogP 3.83, HBA 5, HBD 3, PSA 115.39, QED 0.33
Compound (SMILES): Oc1ccc(-c2n[nH]c3cc(O)ccc23)cc1
InChIKey: MUAYFXCYAHFDBS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 226.24, ALogP 2.64, HBA 3, HBD 3, PSA 69.14, QED 0.6
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)c(OC)cc21
InChIKey: RPLNJVBSDCLPJC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 545.07, ALogP 4.57, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c2OC
InChIKey: YEFKWCQOENUXOA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.08, ALogP 5.5, HBA 8, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc21
InChIKey: ZNWUBQNDIPEESB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 544.08, ALogP 5.5, HBA 8, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: UHDZNHKPIFHYEP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.55, ALogP 5.08, HBA 3, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: HSWJYBAKPBFSOV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha NODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 426.52, ALogP 4.15, HBA 4, HBD 1, PSA 65.54, QED 0.64
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1nccc(O)n1
InChIKey: CXBWIISLEGGOOQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cccc(O)n1
InChIKey: YZUQNCNVNAULOA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 519.61, ALogP 5.17, HBA 6, HBD 1, PSA 89.87, QED 0.37
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: SGDWPIDXMHBDQC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
InChIKey: FIMHRJKSKVXMEB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha NODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 504.59, ALogP 4.86, HBA 6, HBD 0, PSA 82.53, QED 0.36
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ccn1
InChIKey: OMRUHMMHFQEGRU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 519.61, ALogP 5.17, HBA 6, HBD 1, PSA 89.87, QED 0.37
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ccnc(O)n1
InChIKey: XEBIKXNLTIXWSW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ccc(O)nn1
InChIKey: QIGQORKIIZXLEM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3C(=O)O)ncn1
InChIKey: KKLAEPSPALTSJH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 578.63, ALogP 4.17, HBA 8, HBD 1, PSA 129.06, QED 0.32
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AVIDRKWFHQXSDT-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 564.6, ALogP 4.26, HBA 8, HBD 2, PSA 140.06, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Primer-Dependent Transcription Assay: IC50 con1b were determined according to the method as described previously (Pauwels et al, 2007, J Virol 81:6909-19) using a primer-dependent transcription assay. Following a 10 minute preincubation with the inhibitor, 20 nM of purified Con1b NS5B enzyme was incubated for 10 min. with 150 nM 5′-biotinylated oligo (rG13) primer, 15 nM poly(rC) template, 19 mM Tris-HCl, 5 mM MgCl2, 17 mM NaCl, 21 mM KCl, and 2.5 mM DTT. 600 nM GTP and 0.13 μCi of [3H]GTP was then added to initiate the 40-μl reaction mixture, which was then incubated at room temperature for 2 h before the reaction was stopped by addition of 40-μl streptavidin-coated SPA beads.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 606.75, ALogP 4.16, HBA 7, HBD 1, PSA 110.18, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCN(C)C1=O
InChIKey: LTHKMHZATSPXJT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on a Biacore T100 instrument (GE Healthcare). The purified HIS6-tagged NS5BΔC21 polymerases were immobilized using non-covalent capturing to an NTA sensor chip (GE Healthcare) in immobilization buffer (20 mM MOPS pH 7.4, 500 mM NaCl, 0.005% Tween-P20, 1 mM DTT, 50 μM EDTA). Interaction studies were all performed at 25° C. Inhibitors were serially diluted in running buffer (20 mM Tris-HCl pH 7.4, 150 mM NaCl, 50 μM EDTA, 1 mM DTT, 0.005% Tween-P20) containing 5% dimethyl sulfoxide (DMSO). Single-cycle kinetics were used, in which 5 increasing concentrations of compound were injected for a period of 300 s each in 1 single cycle, and dissociation was monitored for a period of 1200 s. The sensor surface was completely regenerated in between the cycles.
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 590.75, ALogP 4.92, HBA 6, HBD 1, PSA 100.95, QED 0.46
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C\c1ccccn1)C2
InChIKey: XCARREKMIQGPIC-JXAWBTAJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 378.47, ALogP 3.78, HBA 5, HBD 0, PSA 51.66, QED 0.72
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C\c1ccccc1)C2
InChIKey: CLYNEIXYZJCSMD-ZHZULCJRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.48, ALogP 4.38, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)C(Cc1ccccc1)C2
InChIKey: OFTNVZBGWRGEGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 379.5, ALogP 4.16, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCCC1)C(=O)CC2
InChIKey: LRVRLQCYWIOPKT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 32950 nM (pChEMBL 4.480000019073486)
Descriptors: MW 303.4, ALogP 3.08, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: FBYXBVYJGHCZDB-UYRXBGFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 378.47, ALogP 3.78, HBA 5, HBD 0, PSA 51.66, QED 0.72
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: NMJFZXKVBHMMRJ-ZHZULCJRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 42720 nM (pChEMBL 4.369999885559082)
Descriptors: MW 392.5, ALogP 4.17, HBA 5, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): COc1cc2c(cc1OCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: CGHRJPHPMNKBOD-QNGOZBTKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 13840 nM (pChEMBL 4.860000133514404)
Descriptors: MW 406.53, ALogP 4.56, HBA 5, HBD 0, PSA 51.66, QED 0.48
Compound (SMILES): COc1cc2c(cc1OCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: LZPFKEYHRMTWRF-JWGURIENSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 420.55, ALogP 4.95, HBA 5, HBD 0, PSA 51.66, QED 0.42
Compound (SMILES): COc1cc2c(cc1OCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: FDRDMTUUHLPPGY-QJOMJCCJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.58, ALogP 5.34, HBA 5, HBD 0, PSA 51.66, QED 0.37
Compound (SMILES): COc1cc2c(cc1OCCCCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: JMPWXBFNZNNWEP-QOMWVZHYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 476.66, ALogP 6.51, HBA 5, HBD 0, PSA 51.66, QED 0.24
Compound (SMILES): COc1cc2c(cc1OCCCCN1CCCC1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: HSKVKKNWCNJPMX-ZHZULCJRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 17480 nM (pChEMBL 4.760000228881836)
Descriptors: MW 392.5, ALogP 4.17, HBA 5, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CCN(CC)CCCCOc1cc2c(cc1OC)C/C(=C/c1ccncc1)C2=O
InChIKey: AAGGVYSSHNZWQJ-ZHZULCJRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 28920 nM (pChEMBL 4.539999961853027)
Descriptors: MW 394.52, ALogP 4.41, HBA 5, HBD 0, PSA 51.66, QED 0.44
Compound (SMILES): COc1cc2c(cc1OCCCCCCn1ccnc1)C(=O)/C(=C\c1ccncc1)C2
InChIKey: BJTKHIVCKDJODM-STZFKDTASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 417.51, ALogP 4.75, HBA 6, HBD 0, PSA 66.24, QED 0.35
Compound (SMILES): CCN(CC)CCCCCCOc1cc2c(cc1OC)C/C(=C/c1ccncc1)C2=O
InChIKey: ROIHRCZLZCQLOF-JWGURIENSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured every 1 min by Ellman's assay
Measurement: IC50 = 13360 nM (pChEMBL 4.869999885559082)
Descriptors: MW 422.57, ALogP 5.19, HBA 5, HBD 0, PSA 51.66, QED 0.35
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O
InChIKey: HJQQACDTLSCNQF-FBHDLOMBSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate incubated for 3 mins prior to NAPDH-addition measured after 30 mins by RP-HPLC analysis
Measurement: IC50 > 65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 443.38, ALogP 3.61, HBA 5, HBD 2, PSA 96.6, QED 0.33
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: UDDLGZQDALRQID-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ARCCMXIHDKFBOJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccccc4C(=O)O)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: GSKYNYTYBPKISP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 578.63, ALogP 4.56, HBA 8, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4Cl)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: LZELSEPAXCUBKS-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)c(Cl)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FAJZUSKJMKJEFQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 613.07, ALogP 5.22, HBA 8, HBD 1, PSA 129.06, QED 0.28
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JBKSEOCGJGAYMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.25, ALogP 3.52, HBA 3, HBD 1, PSA 75.38, QED 0.8
Compound (SMILES): COc1ccc(/C=C/c2ccccc2OC)c(OC)c1
InChIKey: BYIGCKROPGDQRX-CMDGGOBGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): Nc1nc(SCCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MSSJGFVZLYCDOA-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 483.53, ALogP -0.4, HBA 12, HBD 5, PSA 193.91, QED 0.17
Compound (SMILES): COc1ccccc1Nc1ccccc1C(=O)O
InChIKey: FPIMZRVJKYCPAX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc([N+](=O)[O-])c1
InChIKey: NBJRFLIUYUFOIR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): CC(=O)c1cccc(Nc2ccccc2C(=O)O)c1
InChIKey: URNBQFPUGNNQRC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIKey: QYOXABROWSLTCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(Cl)cc1
InChIKey: YZTPXKMADXYVOJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Cc1ccc(Nc2ccccc2C(=O)O)cc1
InChIKey: DEFSEYPSVLNHBM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIKey: ZOXRANQMDRRBBA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 269.34, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIKey: GWHPRNJPEJWLMA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 257.25, ALogP 2.83, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): COc1ccc(Nc2ccccc2C(=O)O)c([N+](=O)[O-])c1
InChIKey: CTYSRBRZYWDOJY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COc1cc(Nc2ccccc2C(=O)O)cc(OC)c1
InChIKey: OFXPEUIIMJGNFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): Cc1cc(C)cc(Nc2ccccc2C(=O)O)c1
InChIKey: LQAICXZTMFLLTO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cccc(C(F)(F)F)c2)c1
InChIKey: SYOGBWKYDIRMQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 311.26, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccccc2)c1
InChIKey: MFKNPBLMWQGRDT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccccc2OC)c1
InChIKey: ZNQRWRWZLROIBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: MCACNFODOSSNSR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cccc(Cl)c2)c1
InChIKey: WEWLXMGHAPJORY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 277.71, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): COc1cccc(Nc2cc(OC)ccc2C(=O)O)c1
InChIKey: WKVVYZAWSBHCMA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cccc(C)c2)c1
InChIKey: CKNAJSIREWUAJH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 257.29, ALogP 3.45, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cccc(C(=O)O)c2)c1
InChIKey: KZVUSRBUDSSXLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 287.27, ALogP 2.84, HBA 4, HBD 3, PSA 95.86, QED 0.78
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: NBJNKNNLOVUQTO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(C(C)=O)cc2)c1
InChIKey: UHBLLMGVELIEAN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 285.3, ALogP 3.34, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(Cl)cc2)c1
InChIKey: MWSUOFCNDAGVCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 277.71, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(Br)cc2)c1
InChIKey: XXBQFIRXYKENCR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 322.16, ALogP 3.9, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): COc1ccc(Nc2cc(OC)ccc2C(=O)O)cc1
InChIKey: ONPZNCAHTWFCCX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 273.29, ALogP 3.15, HBA 4, HBD 2, PSA 67.79, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(C)cc2)c1
InChIKey: HWDXZIQVHFJAID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 257.29, ALogP 3.45, HBA 3, HBD 2, PSA 58.56, QED 0.88