lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1
InChIKey: FIPYOKGRSDJCAR-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 = 730 nM (pChEMBL 6.139999866485596)
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: 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 = 84 nM (pChEMBL 7.079999923706055)
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: 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 = 5.1 nM (pChEMBL 8.289999961853027)
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-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of adrenergic alpha2A receptor
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
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: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
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): CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: DLVDVUCRGYJHFL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 437.46, ALogP 4.09, HBA 8, HBD 1, PSA 103.14, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZIPKODOOTJSIEO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 449.47, ALogP 4.04, HBA 8, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JKQXAKZVTHNFEB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.47, ALogP 4.12, HBA 8, HBD 1, PSA 103.14, QED 0.42
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PGPVKUCEAXXSDX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.58, ALogP 5.55, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: CAEIDEVSQAUGPM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.82, ALogP 3.11, HBA 8, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): CCCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SPJOIESQTFYCRI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 477.53, ALogP 4.91, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: AZLDXOUTWIDEOW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.53, ALogP 4.22, HBA 9, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JCHVSBJSIWAJIF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.43, ALogP 3, HBA 9, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: BSHVIZOMKDIGSF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 393.43, ALogP 3, HBA 9, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FPXXLJCAHCXGGB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RGWTYDHLECVCQV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 505.58, ALogP 5.63, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: LWYRFEDQIGXNNB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 539.6, ALogP 5.75, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PNOQQVSGIKLEDH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 539.6, ALogP 5.82, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SDSLILQCWQPTPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 4.99, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CGEFGGKNDMRHFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.82, ALogP 3.11, HBA 8, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): O=C(Cc1ccsc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: LRHLBUAJTSIOMS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.53, ALogP 4.22, HBA 9, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: ZRFQRPBTRKJNBA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.46, ALogP 4.09, HBA 8, HBD 1, PSA 103.14, QED 0.44
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFIOINHSYJAPDF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.5, ALogP 4.6, HBA 8, HBD 1, PSA 103.14, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: HYCRJTFZZLBVSV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.4, ALogP 2.46, HBA 9, HBD 1, PSA 112.37, QED 0.48
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: KLGDQUYPDOFJCW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 5.11, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: URTMGLWEEROVNL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.44, ALogP 3.61, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SIKRTOIHCJZUGH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.56, ALogP 5.31, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZGRPHXBYYFJHFB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 491.56, ALogP 5.38, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibition of human CYP2C18 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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 296.37, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1
InChIKey: XAKMDYVUOKFDSL-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 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 314.36, ALogP 1.72, 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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2cccs2)cc1
InChIKey: DWGJCBRJYFGGNR-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.43, ALogP 1.3, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1
InChIKey: KROUVPYNINHEBZ-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 304.38, ALogP 0.43, HBA 7, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
InChIKey: FTDLZZRRCJRQAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 304.37, ALogP 1.19, HBA 3, HBD 2, PSA 89.26, QED 0.87
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 F96I mutant
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.43, ALogP 2.52, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: JXMYTVOBSFOHAF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: JQGRSOUGXXQUQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 624.83, ALogP 5.23, HBA 9, HBD 2, PSA 90.12, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(CCCN3CCc4cc(O)c(O)cc4C(c4ccccc4C)C3)nn2)CC1
InChIKey: ACWOUFNDQFUXQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SYESLDXKRRTBBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 511.97, ALogP 5.2, HBA 8, HBD 1, PSA 103.14, QED 0.3
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: RNDOSOMHDANIOO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 451.49, ALogP 4.48, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZLVKAFAJRCAQAS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 497.48, ALogP 4.98, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MFEDLIMXIUUSEO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 391.37, ALogP 2.59, HBA 8, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: TWQZDHMGTHQJOG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.52, ALogP 4.69, HBA 8, HBD 1, PSA 103.14, QED 0.33
Compound (SMILES): O=C(Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: DQISRGLAFBOHSH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.63, ALogP 6.14, HBA 8, HBD 1, PSA 103.14, QED 0.23
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: MNELWFLAKYOMKX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.97, ALogP 5.2, HBA 8, HBD 1, PSA 103.14, QED 0.3
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: JEQYPTSYIYWQSD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 451.49, ALogP 4.48, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: BUPUMUMUABAVNX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 498.37, ALogP 5.27, HBA 8, HBD 1, PSA 103.14, QED 0.33
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: IHCCZGZWMAXCAY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 465.52, ALogP 4.87, HBA 8, HBD 1, PSA 103.14, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WHPZFJZIANMYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.37, ALogP 3.47, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: AFUJBRCTPIZSNN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: RGMFJNIWCNZAIC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 421.49, ALogP 3.78, HBA 9, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BWVWAUCUOBLJRU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.49, ALogP 3.78, HBA 9, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: AFSNHUCXKASIMR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 442.27, ALogP 3.76, HBA 8, HBD 1, PSA 103.14, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: LTBIZNONWUAKEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.82, ALogP 2.94, HBA 9, HBD 1, PSA 112.37, QED 0.46
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: GJKDVRRUKCQKHE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.97, ALogP 5.04, HBA 9, HBD 1, PSA 112.37, QED 0.28
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KASKCLZTEOJTOF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 463.93, ALogP 4.61, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SZEMNKQDKREGQR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.42, ALogP 5.85, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: FPCTUKFYWXDOAK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.63, ALogP 6.22, HBA 8, HBD 1, PSA 103.14, QED 0.23
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: CLBNKLILBCVMBG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.44, ALogP 3.61, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NTKJQGBWJRLWPG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 497.95, ALogP 4.81, HBA 8, HBD 1, PSA 103.14, QED 0.34
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: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 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): Cn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: MAMZCDKFGXUXCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UCHRKGKTCKLHMV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.47, ALogP 4.1, HBA 8, HBD 1, PSA 103.14, QED 0.4
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYP7
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL5 expressed in african green monkey COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonistic effect at human adenosine A1 receptor in CHO cells
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
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), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of purified recombinant soluble rat CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): CC1=CC(c2ccccc2)NC(=S)N1
InChIKey: KHCZLACEZABOFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 204.3, ALogP 2.11, HBA 1, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): CC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ABXUEPSHNXWTBZ-LJQANCHMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of autoactivated human pro-MMP12 after 4 hrs by fluorimetry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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: 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 = 370 nM (pChEMBL 6.429999828338623)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal FLAG-tagged p38alpha 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: 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 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: 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 = 470 nM (pChEMBL 6.329999923706055)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal FLAG-tagged p38alpha 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: 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 = 35000 nM (pChEMBL 4.460000038146973)
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: 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 = 1300 nM (pChEMBL 5.889999866485596)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.48, ALogP 3.8, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): C[S+]([O-])c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3C(=O)NO)cc2)cc1
InChIKey: RPBGCJQDVJCGSK-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 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 431.49, ALogP 3.17, HBA 6, HBD 2, PSA 115.76, QED 0.35
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WQRJSSRVHCJAKB-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 = 7700 nM (pChEMBL 5.110000133514404)
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-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
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-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human recombinant pro-MMP16 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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-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 = 98 nM (pChEMBL 7.010000228881836)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant pro-MMP14 catalytic domain after 4 hrs by fluorimetry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4.4 receptor
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
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 ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Sacchrosomes using 3-cyano-7-ethoxycoumarin as substrate 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1
InChIKey: KROUVPYNINHEBZ-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 304.38, ALogP 0.43, HBA 7, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
InChIKey: FTDLZZRRCJRQAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 304.37, ALogP 1.19, HBA 3, HBD 2, PSA 89.26, QED 0.87
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: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.43, ALogP 2.52, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: JXMYTVOBSFOHAF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation after 60 mins by luminescence assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 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 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q920L5
Assay: Inhibition of C-terminal V5-epitope-tagged mouse ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonistic effect at human adenosine A3 receptor in CHO cells
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
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 native CD73 in human MDA-MB-231 cell membrane preparations [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.23, ALogP -1.64, HBA 11, HBD 6, PSA 223.37, QED 0.29
Compound (SMILES): CC1=CC(c2ccccc2)NC(=S)N1
InChIKey: KHCZLACEZABOFR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.3, ALogP 2.11, HBA 1, HBD 2, PSA 24.06, QED 0.69
Compound (SMILES): CC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ABXUEPSHNXWTBZ-LJQANCHMSA-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 = 7900 nM (pChEMBL 5.099999904632568)
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: 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 = 940 nM (pChEMBL 6.03000020980835)
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 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 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: 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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.45, ALogP 3.24, HBA 5, HBD 2, PSA 92.7, QED 0.49