lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CPUBMGYGVNFLPZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.45, ALogP 3.8, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal FLAG-tagged JNK1 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2C(=O)NO)cc1
InChIKey: QPFIKHZWPMXTRS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 307.33, ALogP 1.65, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MYZHQACPXTZCJY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP13 after 4 hrs by fluorimetry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 369.4, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.53
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OAJUMLCSJOEUON-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 399.42, ALogP 3.44, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)NO)cc2)cc1
InChIKey: ZCRWOWSOWBMWGI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 411.48, ALogP 3.8, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQRJSSRVHCJAKB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.4, ALogP 3.31, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)O)cc1
InChIKey: BZWDHUMJSSLVCR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.34, ALogP 2.16, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: YMAXKJGQKQACFZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.44, ALogP 3.95, HBA 5, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OREDIHYKGISTDR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.43, ALogP 3.31, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HGICQEUHJFERNR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.41, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: FIPYOKGRSDJCAR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 382.44, ALogP 3.82, HBA 4, HBD 1, PSA 80.67, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
InChIKey: ITWGWXCEGHFMHT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.35, ALogP 1.58, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: YOMXWXIANUYIMH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.45, ALogP 3.37, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HSMGGAWDRKACFW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.44, ALogP 4.37, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)O)cc2)cc1
InChIKey: XORCBTCEBZUVES-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.46, ALogP 4.38, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-WZONZLPQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 expressed in Sacchrosomes by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: ZQWXOBLMDBJRLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 296.37, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChIKey: LMNOGGWYIMBHHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 356.43, ALogP 2.52, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-KCBOHYOISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): CC(C)Oc1ccc(NC(=O)C2CC3CCC2N(S(=O)(=O)c2cn(C)cn2)C3)cc1
InChIKey: QSCFUZBKDKOVCC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 3 (SINGLE PROTEIN), Mus musculus
UniProt: O35949
Assay: Inhibition of C-terminal V5-epitope-tagged mouse ELOVL3 expressed in african green monkey COS7 cells
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.55, ALogP 2.64, HBA 6, HBD 1, PSA 93.53, QED 0.76
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-LUZJUFSVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonistic effect at human adenosine A2B receptor in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 using AMP as substrate by Malachite green phosphate reagent-based assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): CC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ABXUEPSHNXWTBZ-LJQANCHMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.49, ALogP 3.79, HBA 4, HBD 1, PSA 83.91, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: YYBFXMXFWMJGLB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 367.43, ALogP 3.23, HBA 4, HBD 2, PSA 83.47, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Inhibition of C-terminal FLAG-tagged MEKK1 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: DJZNIZCARKSSDE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.45, ALogP 3.24, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): CC(C(=O)NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CPUBMGYGVNFLPZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 381.45, ALogP 3.8, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Inhibition of C-terminal FLAG-tagged MEKK1 by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2C(=O)NO)cc1
InChIKey: QPFIKHZWPMXTRS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.33, ALogP 1.65, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MYZHQACPXTZCJY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 369.4, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.53
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OAJUMLCSJOEUON-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 399.42, ALogP 3.44, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)NO)cc2)cc1
InChIKey: ZCRWOWSOWBMWGI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.48, ALogP 3.8, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQRJSSRVHCJAKB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.4, ALogP 3.31, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)O)cc1
InChIKey: BZWDHUMJSSLVCR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.34, ALogP 2.16, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: YMAXKJGQKQACFZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.44, ALogP 3.95, HBA 5, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OREDIHYKGISTDR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.43, ALogP 3.31, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HGICQEUHJFERNR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 352.41, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: FIPYOKGRSDJCAR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 382.44, ALogP 3.82, HBA 4, HBD 1, PSA 80.67, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
InChIKey: ITWGWXCEGHFMHT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.35, ALogP 1.58, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: YOMXWXIANUYIMH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.45, ALogP 3.37, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HSMGGAWDRKACFW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 366.44, ALogP 4.37, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)O)cc2)cc1
InChIKey: XORCBTCEBZUVES-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.46, ALogP 4.38, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-WZONZLPQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 expressed in Sacchrosomes by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: ZQWXOBLMDBJRLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 13 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 296.37, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-KCBOHYOISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 using AMP as substrate by Malachite green phosphate reagent-based assay
Measurement: Ki = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): CC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ABXUEPSHNXWTBZ-LJQANCHMSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 391.49, ALogP 3.79, HBA 4, HBD 1, PSA 83.91, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: YYBFXMXFWMJGLB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 367.43, ALogP 3.23, HBA 4, HBD 2, PSA 83.47, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-DEOSSOPVSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of C-terminal FLAG-tagged IKK-beta by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: DJZNIZCARKSSDE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 397.45, ALogP 3.24, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): CC(C(=O)NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CPUBMGYGVNFLPZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 381.45, ALogP 3.8, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of C-terminal FLAG-tagged IKK-beta by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2C(=O)NO)cc1
InChIKey: QPFIKHZWPMXTRS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.33, ALogP 1.65, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MYZHQACPXTZCJY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.53
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OAJUMLCSJOEUON-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.42, ALogP 3.44, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)NO)cc2)cc1
InChIKey: ZCRWOWSOWBMWGI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 3.8, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQRJSSRVHCJAKB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 353.4, ALogP 3.31, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)O)cc1
InChIKey: BZWDHUMJSSLVCR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP9 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.34, ALogP 2.16, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: YMAXKJGQKQACFZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.44, ALogP 3.95, HBA 5, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: OREDIHYKGISTDR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.43, ALogP 3.31, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HGICQEUHJFERNR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 352.41, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: FIPYOKGRSDJCAR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 382.44, ALogP 3.82, HBA 4, HBD 1, PSA 80.67, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
InChIKey: ITWGWXCEGHFMHT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-aminophenylmercuric acetate-activated human recombinant pro-MMP2 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.35, ALogP 1.58, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: YOMXWXIANUYIMH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.45, ALogP 3.37, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): CC(C(=O)O)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HSMGGAWDRKACFW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.44, ALogP 4.37, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)O)cc2)cc1
InChIKey: XORCBTCEBZUVES-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.46, ALogP 4.38, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-WZONZLPQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of dopamine D1 receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in Sacchrosomes by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B by stopped-flow CO2 hydrase assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-KCBOHYOISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 2653 nM (pChEMBL 5.579999923706055)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-DEOSSOPVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: FIPYOKGRSDJCAR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 30 mins preincubation by fluorimetry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.44, ALogP 3.82, HBA 4, HBD 1, PSA 80.67, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
InChIKey: ITWGWXCEGHFMHT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP8 after 4 hrs by fluorimetry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.35, ALogP 1.58, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: YOMXWXIANUYIMH-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 30 mins preincubation by fluorimetry
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 413.45, ALogP 3.37, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-WZONZLPQSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Sacchrosomes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4177 nM (pChEMBL 5.380000114440918)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A by stopped-flow CO2 hydrase assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-KCBOHYOISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human NCI-H1568 cells assessed as reduction in AMP-induced ADO expression preincubated for 15 mins followed by AMP addition and measured after 1 hr by LC-MS/MS analysis
Measurement: EC50 = 16268 nM (pChEMBL 4.789999961853027)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-DEOSSOPVSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of N-terminal FLAG-tagged CK1delta by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of N-terminal FLAG-tagged CK1delta by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: FIPYOKGRSDJCAR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 1 hr preincubation by fluorimetry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.44, ALogP 3.82, HBA 4, HBD 1, PSA 80.67, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
InChIKey: ITWGWXCEGHFMHT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 321.35, ALogP 1.58, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
InChIKey: YOMXWXIANUYIMH-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 1 hr preincubation by fluorimetry
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 413.45, ALogP 3.37, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-WZONZLPQSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in human HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additon and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  56100 nM (pChEMBL 4.250999927520752)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 by stopped flow CO2 hydrase assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-KCBOHYOISA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLCWZBFDIYXLAA-IOSLPCCCSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using ATP as substrate by capillary electrophoresis method
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: WAODYHWCESZZOF-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal peptide-tagged EGFR cytoplasmic domain by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 5.41, HBA 3, HBD 0, PSA 49.34, QED 0.47
Compound (SMILES): CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
InChIKey: NCGGCRHITOMNJS-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal peptide-tagged EGFR cytoplasmic domain by [gamma-33-P]ATP based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 5.8, HBA 3, HBD 0, PSA 49.34, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
InChIKey: ITWGWXCEGHFMHT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-aminophenylmercuric acetate-activated human pro-MMP1 after 4 hrs by fluorimetry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.35, ALogP 1.58, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: QIPWTYSOANVUKJ-WZONZLPQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.51, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.51, ALogP 3.61, HBA 8, HBD 3, PSA 116.13, QED 0.38
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additon and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89