lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NRQZKQDCFMTUQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 408.57, ALogP 5.24, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: TUMVRWAIIYSROD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 424.57, ALogP 4.94, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: MBEJBOCHGXPBEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.61, ALogP 4.7, HBA 6, HBD 0, PSA 62.74, QED 0.48
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCC(=O)Nc4cccc(-c5ccc6c(c5)COC6(CCCN(C)C)c5ccc(F)cc5)c4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YCPGWXQYWPBVKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human SERT expressed in COS7 cells after 3 mins by beta-counting
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1115.4
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4[C@@H]5CC[C@@H]4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-NUSMLGSUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human SERT expressed in COS7 cells after 3 mins by beta-counting
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1011.1
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)c(-c3ccc4ccccc4c3)n2)cc1
InChIKey: CZBNBNMWMXVDGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3nn(-c4ccc(S(N)(=O)=O)cc4)cc3CO)ccc2c1
InChIKey: RDNRSNVCVXUCII-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 409.47, ALogP 2.84, HBA 6, HBD 2, PSA 107.44, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2CO)cc1
InChIKey: KCFTVGHUMTYSSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1749 nM (pChEMBL 5.760000228881836)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2CO)cc1
InChIKey: NQJIPJCUNGQYHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(-n2nc(CO)cc2-c2ccccc2)c1
InChIKey: QYFQLUSDWRLUEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7181 nM (pChEMBL 5.139999866485596)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(-n2nc(CO)cc2-c2ccc3ccccc3c2)c1
InChIKey: AUOCTKBTMUGTFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3cc(CO)nn3-c3cccc(S(N)(=O)=O)c3)ccc2c1
InChIKey: OSHNLQSWTVHXJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 409.47, ALogP 2.84, HBA 6, HBD 2, PSA 107.44, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SIRBZAXVIYKVEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.41, ALogP 1.99, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(Br)cc2)cc1
InChIKey: GLKLAUDPKPNXRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 19081 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.28, ALogP 2.44, HBA 5, HBD 2, PSA 98.21, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FFMSHTGPYOSHOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2644 nM (pChEMBL 5.579999923706055)
Descriptors: MW 354.39, ALogP 1.55, HBA 6, HBD 2, PSA 122, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MBMHDQJMJMNGPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1789 nM (pChEMBL 5.75)
Descriptors: MW 359.41, ALogP 1.69, HBA 6, HBD 2, PSA 107.44, QED 0.72
Compound (SMILES): COc1cccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: HVGGEKFTJATLPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 359.41, ALogP 1.69, HBA 6, HBD 2, PSA 107.44, QED 0.72
Compound (SMILES): COc1ccccc1-c1cc(CO)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VDOFVKYFXMZLJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 359.41, ALogP 1.69, HBA 6, HBD 2, PSA 107.44, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2cccc3ccccc23)cc1
InChIKey: KSOJBPIIYODYPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5932 nM (pChEMBL 5.230000019073486)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc3ccccc3c2)cc1
InChIKey: BPHGLAHPWFKRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3204 nM (pChEMBL 5.489999771118164)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: AFNXGCOXGDSWNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2786 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.47, ALogP 2.84, HBA 6, HBD 2, PSA 107.44, QED 0.53
Compound (SMILES): COc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1Br
InChIKey: MKMZIUBBZPCKAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 488.36, ALogP 3.6, HBA 6, HBD 2, PSA 107.44, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CGSMNSXGIIUVMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.48, ALogP 3.35, HBA 5, HBD 2, PSA 98.21, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIKey: LKRHCZWLLVRMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.5, ALogP 3.99, HBA 5, HBD 2, PSA 98.21, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)c(-c3ccccc3)n2)cc1
InChIKey: XWVDFYMCQBYNTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCO)cc2-c2ccccc2)cc1
InChIKey: YAWVSOOWMFJKGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 343.41, ALogP 1.72, HBA 5, HBD 2, PSA 98.21, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2cccnc2)cc1
InChIKey: OXDZTUCLLJDORR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.37, ALogP 1.07, HBA 6, HBD 2, PSA 111.1, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccccc2)cc1
InChIKey: FTOOYJLGHAFKNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4007 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccc(O)cc1
InChIKey: WADSTQPPRBFDRC-RUDMXATFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5206.82 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1cccc(O)c1
InChIKey: XSGGJVXCEQZANP-MDZDMXLPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5127.23 nM (pChEMBL 5.289999961853027)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2cccc(O)c2)c1
InChIKey: SBHIDPHFTJXXDA-CMDGGOBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5162.55 nM (pChEMBL 5.289999961853027)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2cccc(O)c2)cc1
InChIKey: KEKJEZHUSREKBJ-BJMVGYQFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5219.32 nM (pChEMBL 5.28000020980835)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1cccc(O)c1
InChIKey: JAWRIGQGECSYFZ-MDZDMXLPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4741.38 nM (pChEMBL 5.320000171661377)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2cccc(O)c2)c1
InChIKey: IMHFDXPRVKWYLM-CMDGGOBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4767.79 nM (pChEMBL 5.320000171661377)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2cccc(O)c2)cc1
InChIKey: JYPMYOZVAOWZEW-JXMROGBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4889.64 nM (pChEMBL 5.309999942779541)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1F
InChIKey: QCDWMGBNZNDWIQ-CMDGGOBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4117.53 nM (pChEMBL 5.380000114440918)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1cccc(F)c1
InChIKey: FTPPVEIEMOLRCH-BQYQJAHWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4213.83 nM (pChEMBL 5.380000114440918)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccc(F)cc1
InChIKey: LEZHWFABXKSTPU-RUDMXATFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4387.42 nM (pChEMBL 5.360000133514404)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1Cl
InChIKey: OMUJIZDFZQJYDG-CMDGGOBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3256.49 nM (pChEMBL 5.489999771118164)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4cc5ccc4CCc4ccc(cc4)CC5)c3)CC2)cc1
InChIKey: VMUIVGHGONOVFW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): c1ccc(-n2cc(CN3CCN(c4cc5ccc4CCc4ccc(cc4)CC5)CC3)cn2)cc1
InChIKey: VVPCRKVUSARVSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.61, ALogP 5.08, HBA 4, HBD 0, PSA 24.3, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: ZRCVCVJPVIGDRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.89, ALogP 4.34, HBA 5, HBD 2, PSA 97.97, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)cc1
InChIKey: DXRJQXFJLLMHKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP 4.71, HBA 5, HBD 2, PSA 97.97, QED 0.48
Compound (SMILES): COc1cccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)c1
InChIKey: UWKWBKBYAWOFSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1
InChIKey: QEWZMNOGZNLSCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 3.69, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c1
InChIKey: IEJQTMUBLSCUGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.89, ALogP 4.34, HBA 5, HBD 2, PSA 97.97, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)c1
InChIKey: QLLMBUSGLORSMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP 4.71, HBA 5, HBD 2, PSA 97.97, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: FSNDGRHHDDSDIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): COc1cccc(-c2nnc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc23)c1
InChIKey: AQOZIRPXVMQDOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 220.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): Nc1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: WPAWKHWQSURIPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.46, ALogP 3.27, HBA 6, HBD 3, PSA 123.99, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: KKMBIRFSXYZYDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 4.99, HBA 5, HBD 2, PSA 97.97, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: XVWHALYHZNAWMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 2.34, HBA 7, HBD 3, PSA 158.13, QED 0.42
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: VXNXKGJSGMZXLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 2.64, HBA 7, HBD 3, PSA 158.13, QED 0.41
Compound (SMILES): Cc1cc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)ccc1S(N)(=O)=O
InChIKey: VGWGODQLJSCOSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 469.55, ALogP 2.64, HBA 7, HBD 3, PSA 158.13, QED 0.41
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl
InChIKey: QHWMIGPLLWYRIR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-terminal isothiocyanate-fluorescein-labeled H3(ARTKQTARKSTGGKA) peptide from human WDR5 expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.85, ALogP 3.7, HBA 5, HBD 1, PSA 78.72, QED 0.62
Compound (SMILES): COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1
InChIKey: YLYUXVJVGYRALA-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C receptor (unknown origin)
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 388.43, ALogP 4.59, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCCS2
InChIKey: BFTSQLRGEOKCJS-RYUDHWBXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C receptor (unknown origin)
Measurement: EC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 246.38, ALogP 2.45, HBA 3, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Cc1cc(C2CC2)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ACAMYMCETUSQBH-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 242.32, ALogP 1.67, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1cc(C(C)C)cc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: USXGHUIYZXBPPR-KZCZEQIWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 244.34, ALogP 1.92, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: LJYMJLUSCQDYLK-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 284.28, ALogP 2.07, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O
InChIKey: UJSSSFNGQWZNEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPARdelta (unknown origin) by competitive TR-FRET assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 306.4, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-CPNJWEJPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPARdelta (unknown origin) by competitive TR-FRET assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: HKNGYNANSVUQRE-MDWZMJQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WFKLLUHEUUFMSI-MDWZMJQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): COc1cc(OC)c(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: DMEDOIYACSTDCK-XYOKQWHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 417.44, ALogP 1.91, HBA 7, HBD 2, PSA 140.74, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: LAWTYRZCFAJQLA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1409.78
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](CO)CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: FQPWMLVXGPCFMA-QACWZSHESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1382.76
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)n(Cc3cc(C)cc(C)c3)c2=O)cc1
InChIKey: ZJUVQSFIBQMCKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant after 30 mins by liquid scintillation counting
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 364.45, ALogP 3.06, HBA 5, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: PYVANIUODVXXPY-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 V106A mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 346.43, ALogP 3.39, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Cl)cc(Cl)c1
InChIKey: MXPSXHLEQKWUIU-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 V106A mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.27, ALogP 4.08, HBA 4, HBD 0, PSA 44, QED 0.66
Compound (SMILES): O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Br)cc(Br)c1
InChIKey: ZUAYTDOBDDXMEQ-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 V106A mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 476.17, ALogP 4.3, HBA 4, HBD 0, PSA 44, QED 0.55
Compound (SMILES): Cc1cc(Br)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIKey: BVJWVIGIGGQCSG-VMPITWQZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 V106A mutant after 30 mins by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 411.3, ALogP 3.84, HBA 4, HBD 0, PSA 44, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl.O
InChIKey: HLJIZAKUNCTCQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cccc(Nc2nc(N)nc3[nH]c4cccc(Cl)c4c23)c1
InChIKey: WAXJONPSDKJXDR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells assessed as inhibition of VEGF-induced tyrosine phosphorylation incubated for 60 mins prior to VEGF-activation measured 10 mins by ELISA
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 339.79, ALogP 4.1, HBA 5, HBD 3, PSA 88.85, QED 0.52
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: IGNCTIUFLBYWPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.49, ALogP 3.69, HBA 5, HBD 1, PSA 68.53, QED 0.55
Compound (SMILES): Cc1c(CCOCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: HUZGFAKPICJERB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.53, ALogP 3.94, HBA 5, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): Cc1c(CCOCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LGEVLTJETXTQSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.53, ALogP 3.94, HBA 5, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: IIFFGAKIUNZWTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.51, ALogP 3.62, HBA 7, HBD 0, PSA 100.67, QED 0.27
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IPXDLSQHFQLZKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 462.5, ALogP 3.76, HBA 7, HBD 0, PSA 100.67, QED 0.26
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: FRGVUXUFLCQOPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.5, ALogP 3.76, HBA 7, HBD 0, PSA 100.67, QED 0.26
Compound (SMILES): Cc1c(CCOCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: KSZXIHQTTAVFLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 480.49, ALogP 3.9, HBA 7, HBD 0, PSA 100.67, QED 0.25
Compound (SMILES): Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: RBILWSWOVJYNHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.54, ALogP 4.01, HBA 7, HBD 0, PSA 100.67, QED 0.24
Compound (SMILES): Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: QHWLRGSKZMWYAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 476.53, ALogP 4.15, HBA 7, HBD 0, PSA 100.67, QED 0.23
Compound (SMILES): Cc1c(CCOCCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ZRSXGYXDZFHAOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.53, ALogP 4.15, HBA 7, HBD 0, PSA 100.67, QED 0.23
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: BXMYDSKKAKYONI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.51, ALogP 3.41, HBA 5, HBD 1, PSA 68.53, QED 0.59
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: IGGOOAHZHNRLIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 417.5, ALogP 3.55, HBA 5, HBD 1, PSA 68.53, QED 0.57
Compound (SMILES): Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LNSVFPNEGUVNHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse J774 cells assessed as decrease in PGE2 levels after 24 hrs by RIA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.5, ALogP 3.55, HBA 5, HBD 1, PSA 68.53, QED 0.57
Compound (SMILES): Oc1ccc([C@@H]2C[C@@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)[C@@H](O)C4)c3c(O)cc(O)cc3O2)cc1
InChIKey: FWNROEJRQURIKY-VGGRNRAKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant VEGF-A/VEGFR-1 (unknown origin) interaction after 1 hr by ELISA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 530.53, ALogP 4.61, HBA 9, HBD 7, PSA 160.07, QED 0.2
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(OC(F)(F)F)cc3)CCN1CC2
InChIKey: WCWNXHJYVSNEHQ-YLJYHZDGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.4, ALogP 3.88, HBA 5, HBD 2, PSA 62.16, QED 0.81
Compound (SMILES): Cc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: BIAZWCDUSGLQRR-UYAOXDASSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): Cc1cc2c(cc1O)[C@H]1C[C@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: BIAZWCDUSGLQRR-QUCCMNQESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3)nc12
InChIKey: WQHNUCLXRFMSFN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of TAMRA-tagged AX4870 labeling of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli incubated for 20 mins prior to AX4870 addition measured after 2 mins by fluorescence assay in presence of 20 uM of ZnCl2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.39, ALogP 2.56, HBA 5, HBD 3, PSA 108.39, QED 0.66