lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIKey: NSKYYUZMAXEZIR-AQTBWJFISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.51, ALogP 2.84, HBA 4, HBD 3, PSA 80.47, QED 0.64
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: KCERDJVEAQJEHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 542.6, ALogP 3.67, HBA 10, HBD 1, PSA 142.31, QED 0.33
Compound (SMILES): CC(C)(C)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O
InChIKey: HQLORQSFRBMAJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 4.05, HBA 5, HBD 2, PSA 79.9, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: KVMUMOWQTHCCIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.35, ALogP 4.29, HBA 6, HBD 3, PSA 100.13, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: JXEJTHPNNOJYJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.35, ALogP 2.41, HBA 7, HBD 3, PSA 103.37, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: FWOOGPCZLWYLMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 378.36, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: WTNDOSZGNAWZFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.35, ALogP 4.05, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: LZGFSHUZJKAICY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.35, ALogP 2.71, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: LHIIZENBGYHAND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.36, ALogP 4.88, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: KQCRAXNJLPZBBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.35, ALogP 4.34, HBA 4, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(N3CCOCC3)cc(O)c12
InChIKey: QLCYMYHLQRGYAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.35, ALogP 3, HBA 5, HBD 1, PSA 62.91, QED 0.79
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(OCc3ccc(F)cc3)cc(O)c21
InChIKey: RBJBEODRUMALFL-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.37, ALogP 4.52, HBA 5, HBD 2, PSA 75.99, QED 0.7
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: HEIPREYWGRKZOO-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.36, ALogP 3.98, HBA 5, HBD 2, PSA 75.99, QED 0.87
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: LCMXXHLOTATESL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.36, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: DJWGAJLZNNITMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 326.35, ALogP 4.05, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(N3CCOCC3)cc(O)c12
InChIKey: DQIWDDWTTROUFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.35, ALogP 2.71, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)oc2cc(O)cc(O)c12
InChIKey: RXBOXTWQCURVQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.45, ALogP 5.25, HBA 7, HBD 3, PSA 109.36, QED 0.33
Compound (SMILES): O=c1c(OCc2ccc(F)cc2)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: FYKCPSCQGOGVBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(OCc3ccc(F)cc3)c12
InChIKey: FYTSIRGWQSJONU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCc3ccc(F)cc3)c2)oc2cc(O)cc(O)c12
InChIKey: GLEDLKNTBJPOCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.4
Compound (SMILES): O=c1c(O)c(-c2ccc(OCc3ccc(F)cc3)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: ZMXJGHAPPHTBJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.4
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cccc3c2ccn3C)C(=O)O1
InChIKey: DDBJOZVQHUZKJJ-CPNJWEJPSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from recombinant human PKC-epsilon after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3c(ccn3C)c2)C(=O)O1
InChIKey: YHESSERBDSKRDZ-DEDYPNTBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from recombinant human PKC-epsilon after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3ccn(C)c3c2)C(=O)O1
InChIKey: FKPDQMIETMHJBH-UDWIEESQSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from recombinant human PKC-epsilon after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 8.08 nM (pChEMBL 8.09000015258789)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cccc3ccn(C)c23)C(=O)O1
InChIKey: ZETICKHKBWHSEB-DEDYPNTBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from recombinant human PKC-epsilon after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(N)=O)c2)cc1
InChIKey: PXMXCALLMFUIOY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 389.42, ALogP 2.94, HBA 5, HBD 5, PSA 161.29, QED 0.31
Compound (SMILES): N=C(N)c1ccc(Oc2cc(N)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: BQECTQJDEWVZMP-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 361.41, ALogP 3.42, HBA 5, HBD 5, PSA 144.22, QED 0.26
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCCCC3)c2)cc1
InChIKey: RLORKMYUOQKUAO-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 471.56, ALogP 4.9, HBA 5, HBD 5, PSA 147.3, QED 0.23
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NCC3CCCCC3)c2)cc1
InChIKey: YZICVWGFXJUGSL-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 485.59, ALogP 5.15, HBA 5, HBD 5, PSA 147.3, QED 0.21
Compound (SMILES): CC1CCC(NC(=O)c2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: KHXUOGWJZOGGLO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 485.59, ALogP 5.15, HBA 5, HBD 5, PSA 147.3, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCC(O)CC3)c2)cc1
InChIKey: WVZPTQBJMNONAV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 487.56, ALogP 3.87, HBA 6, HBD 6, PSA 167.53, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCN(CCO)CC3)c2)cc1
InChIKey: CRWDTMOWPZDRKN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 516.6, ALogP 3.03, HBA 7, HBD 6, PSA 170.77, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCN(CCCN)CC3)c2)cc1
InChIKey: AHRCUDMRUDTUIA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 529.65, ALogP 3.38, HBA 7, HBD 6, PSA 176.56, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: PCTUHSSCHRLPLB-MXVIHJGJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 3.84, HBA 6, HBD 6, PSA 173.32, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: UFWFYDYOFNNXQW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.6, ALogP 4.04, HBA 6, HBD 5, PSA 164.53, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NCC3CCC(O)CC3)c2)cc1
InChIKey: JWWYJRJFZRVMBC-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 501.59, ALogP 4.12, HBA 6, HBD 6, PSA 167.53, QED 0.19
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: LQPXOQHEZBEHNV-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 544.61, ALogP 4.19, HBA 7, HBD 5, PSA 176.84, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCC4CCCCC4C3)c2)cc1
InChIKey: TZEQURTUCFGROG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 511.63, ALogP 5.49, HBA 5, HBD 4, PSA 138.51, QED 0.25
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1
InChIKey: SSLXPYJEUFJLCI-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 505.58, ALogP 5.04, HBA 5, HBD 4, PSA 138.51, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)Nc3ccc(F)cc3)c2)cc1
InChIKey: HLESFXLLNXVTJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 1877 nM (pChEMBL 5.730000019073486)
Descriptors: MW 483.5, ALogP 5.23, HBA 5, HBD 5, PSA 147.3, QED 0.17
Compound (SMILES): CC1CCC(C(=O)Nc2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: CPCSCETZMKEBGH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 485.59, ALogP 5.6, HBA 5, HBD 5, PSA 147.3, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(C(=O)CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: CWDMENTVJYQECG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 543.63, ALogP 3.37, HBA 7, HBD 6, PSA 193.63, QED 0.17
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: SCNRGUIPJWPPAH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 515.62, ALogP 3.45, HBA 7, HBD 6, PSA 176.56, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: ZYKFIVCTYFMUFH-WGSAOQKQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 4.3, HBA 6, HBD 6, PSA 173.32, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCO)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: MQLLHJDIYYYSJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 516.6, ALogP 3.48, HBA 7, HBD 6, PSA 170.77, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NS(=O)(=O)c3ccc(F)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: DWNLSMDTBSOQMH-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1982 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.56, ALogP 4.78, HBA 6, HBD 5, PSA 164.37, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NS(=O)(=O)c3ccc4ccccc4c3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: PBVRVYSNLDWJCZ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 551.63, ALogP 5.79, HBA 6, HBD 5, PSA 164.37, QED 0.11
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: JVWTZUKPDMRNDC-XYWHTSSQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.56, ALogP 4.27, HBA 7, HBD 5, PSA 170.52, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(N)=O)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: YKGKNZDUAYNALN-MXVIHJGJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 487.56, ALogP 3.65, HBA 6, HBD 5, PSA 166.54, QED 0.24
Compound (SMILES): N=C(N)c1ccc(COc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: XXFJGPHUDFZEFI-HZCBDIJESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2808 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.6, ALogP 3.63, HBA 6, HBD 6, PSA 173.32, QED 0.19
Compound (SMILES): N=C(N)c1ccc(Oc2cc(OCc3cccc(C(=N)N)c3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: OAEXMPBPOPOGSR-HZCBDIJESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 500.6, ALogP 3.63, HBA 6, HBD 6, PSA 173.32, QED 0.19
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(NC(=O)CCN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: LDBAHLAHVABJJP-AQYVVDRMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 530.63, ALogP 3.84, HBA 7, HBD 6, PSA 178.57, QED 0.17
Compound (SMILES): N=C(N)c1ccc(Oc2cc(OCc3ccc(Br)nc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: GGQXSFRJLUHOGQ-MXVIHJGJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 3685 nM (pChEMBL 5.429999828338623)
Descriptors: MW 538.45, ALogP 4.5, HBA 6, HBD 4, PSA 136.34, QED 0.19
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: VXRANFSOUCNARC-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 244.34, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCC#Cc1cncc(OC[C@H]2CCN2)c1
InChIKey: VXRANFSOUCNARC-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 244.34, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCCN2)c1
InChIKey: DORKRVDXEQSBGX-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 258.36, ALogP 2.75, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cncc(OC[C@H]2CCCN2)c1
InChIKey: DORKRVDXEQSBGX-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 258.36, ALogP 2.75, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): OCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIKey: BYJQXYIPKVANMQ-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 303.37, ALogP 0.72, HBA 7, HBD 2, PSA 85.09, QED 0.7
Compound (SMILES): [N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WMCQOHMAZRGKAL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 285.35, ALogP 2.65, HBA 4, HBD 1, PSA 82.91, QED 0.27
Compound (SMILES): c1ncc(-c2nnn3c2CCCC3)cc1OC[C@@H]1CCN1
InChIKey: BCOXOAZXKYUVMZ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 285.35, ALogP 1.42, HBA 6, HBD 1, PSA 64.86, QED 0.92
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3
InChIKey: NBSBUIQBEPROBM-IMJUUJEHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.71, ALogP 7.54, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@@]1(C)CC[C@@H]([C@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3
InChIKey: FIWGZIBLJWZUEA-JKGVXMGFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 8.11, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: NBSBUIQBEPROBM-VGYIVZNUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.71, ALogP 7.54, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: CGPBVNAIDFBRJG-HVGLGGOPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.71, ALogP 7.4, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)CC[C@]4(C)C3=CC[C@H]2C1(C)C
InChIKey: OCCMMQNWHUARRP-PFTIPHQLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 7.97, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: RPPYCVULPFKBOG-CSHKLQQTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as PGE2 formation after 2 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.71, ALogP 8.28, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: LJWWZZAOSDWGAX-CSHKLQQTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.73, ALogP 8.36, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: KMCRGXMZSJGANR-SAOXLNNDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.71, ALogP 7.54, HBA 2, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: DCGWJBFJKGLLKF-BIEDGCQKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.73, ALogP 8.51, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NYJYXELDYSTZFI-SZTSEJDOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: DULLEXJVWYWBKQ-VDHVTXALSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IOOOTJXCAVXHMX-VDHVTXALSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.75, ALogP 6.63, HBA 4, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2ccccc12
InChIKey: HMZVOPJPTNTGGO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 238.25, ALogP 2.3, HBA 3, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: UTEHUKGJDLVHIH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 236.27, ALogP 2.9, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2ccc(O)c(O)c2)nc2ccccc12
InChIKey: VQZGOTKVGJAWAS-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate measured after 10 mins at 30 degC by spectrophotometric method
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 254.25, ALogP 2, HBA 4, HBD 3, PSA 86.21, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2cc(O)ccc2O)nc2ccccc12
InChIKey: FXCFQTZURPSAGN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidine as substrate measured after 10 mins at 30 degC by spectrophotometric method
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 254.25, ALogP 2, HBA 4, HBD 3, PSA 86.21, QED 0.58
Compound (SMILES): CCOc1ccccc1-c1nc2ccccc2c(=O)[nH]1
InChIKey: VETCOBUEDJYRRY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 266.3, ALogP 2.99, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): COc1ccc(O)c(-c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: PPYBJHGHAKXDOM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitrophenol formation after 30 mins using p-nitrophenyl-beta-D-glucuronide as substrate by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: BKOZTEJUHNEVPU-KQQUZDAGSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Modulation of GABAA alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as modulation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: LPDKQEPRDJFFLZ-FIFLTTCUSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Modulation of GABAA alpha2beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as modulation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 329.44, ALogP 4.41, HBA 3, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MCRKEINOVORXHG-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 442.61, ALogP 3.43, HBA 4, HBD 2, PSA 61.6, QED 0.53
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SFQLZIHCJPCGLH-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 477.05, ALogP 4.08, HBA 4, HBD 2, PSA 61.6, QED 0.49
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VCPAESWTSVHRMX-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 477.05, ALogP 4.08, HBA 4, HBD 2, PSA 61.6, QED 0.49
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AICLESKTJJSJRG-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 460.6, ALogP 3.57, HBA 4, HBD 2, PSA 61.6, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SVCHNOJXGIGLPN-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 456.63, ALogP 3.74, HBA 4, HBD 2, PSA 61.6, QED 0.52
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1
InChIKey: XIILOJJCXUOYNX-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.57, ALogP 4.13, HBA 3, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: IOFUBTADYAVOHU-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 448.01, ALogP 4.79, HBA 3, HBD 3, PSA 67.15, QED 0.37
Compound (SMILES): N=C(N)c1ccc(Oc2cc(OCc3ccc(Br)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: TZFJFSCBSJSOGE-HZCBDIJESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 537.46, ALogP 5.1, HBA 5, HBD 4, PSA 123.45, QED 0.24
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: WCWLNMZXDGBSSK-MEMLXQNLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 3125 nM (pChEMBL 5.5)
Descriptors: MW 473.58, ALogP 4.01, HBA 6, HBD 5, PSA 149.47, QED 0.25
Compound (SMILES): N=C(N)c1ccc(COc2cc(OCc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: UGAVUWUFCJWCPD-RQNOJGIXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 514.63, ALogP 3.41, HBA 6, HBD 6, PSA 173.32, QED 0.18
Compound (SMILES): N=C(N)c1cccc(COc2cc(OCc3cccc(C(=N)N)c3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)c1
InChIKey: UKPKEJBTCDGYRU-RQNOJGIXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.63, ALogP 3.41, HBA 6, HBD 6, PSA 173.32, QED 0.18
Compound (SMILES): Cl.O=C(CNCCCO)Nc1cccc2ccccc12
InChIKey: NDPDQQQMDSQGEZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.32, ALogP 1.75, HBA 3, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): CN(C)CCNCC(=O)Nc1cccc2ccccc12.Cl
InChIKey: LCGPEUKIBUVBNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.36, ALogP 1.93, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): Cl.NCCCCNCC(=O)Nc1cccc2ccccc12
InChIKey: NPJZSBZYRKCCHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.36, ALogP 2.11, HBA 3, HBD 3, PSA 67.15, QED 0.68
Compound (SMILES): Cl.NCCCNCCCCNCC(=O)Nc1cccc2ccccc12
InChIKey: ABKTYTWNCCTGNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.46, ALogP 2.09, HBA 4, HBD 4, PSA 79.18, QED 0.48
Compound (SMILES): Cl.NCCCNCCCCNCCCNCC(=O)Nc1cccc2ccccc12
InChIKey: MYKNMEDUMMUTES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.56, ALogP 2.07, HBA 5, HBD 5, PSA 91.21, QED 0.3
Compound (SMILES): Cl.O=C(CNCCCO)Nc1c2ccccc2cc2ccccc12
InChIKey: DWXWBKBMRQUVQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.38, ALogP 2.9, HBA 3, HBD 3, PSA 61.36, QED 0.48
Compound (SMILES): CN(C)CCNCC(=O)Nc1c2ccccc2cc2ccccc12.Cl
InChIKey: JVXLBUMLCNFFBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.42, ALogP 3.08, HBA 3, HBD 2, PSA 44.37, QED 0.54
Compound (SMILES): Cl.NCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: QWVQBMRLEXMIGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.4, ALogP 2.87, HBA 3, HBD 3, PSA 67.15, QED 0.48
Compound (SMILES): Cl.NCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: YRXWNIRXXBQIPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.42, ALogP 3.26, HBA 3, HBD 3, PSA 67.15, QED 0.46
Compound (SMILES): Cl.NCCCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: CSTDVZFBSGOBMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 349.48, ALogP 4.04, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): Cl.NCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: VUMVEYBWGIRKDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.49, ALogP 2.85, HBA 4, HBD 4, PSA 79.18, QED 0.33
Compound (SMILES): Cl.NCCCNCCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: GNLFUNMFKSELLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 25110 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.52, ALogP 3.24, HBA 4, HBD 4, PSA 79.18, QED 0.31
Compound (SMILES): Cl.NCCCNCCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12
InChIKey: BAJVWBXAINACIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.62, ALogP 3.22, HBA 5, HBD 5, PSA 91.21, QED 0.19