lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: WTRLYZUEDFZGKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 565.83, ALogP 6.06, HBA 7, HBD 0, PSA 61.8, QED 0.26
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: PFSPMYHTZUFJQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 593.88, ALogP 6.84, HBA 7, HBD 0, PSA 61.8, QED 0.2
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: SQVWTVHVWIHOSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 621.94, ALogP 7.62, HBA 7, HBD 0, PSA 61.8, QED 0.16
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: FNCJWKNHUAURLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 649.99, ALogP 8.4, HBA 7, HBD 0, PSA 61.8, QED 0.13
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCO)CC1
InChIKey: FKIOAWWWCGUPIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 330.47, ALogP 2.84, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCO)CC1
InChIKey: QKTOQRPNKITPLN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.53, ALogP 3.62, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCO)CC1
InChIKey: WOWRXMYCLGLRFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.58, ALogP 4.4, HBA 3, HBD 1, PSA 43.78, QED 0.57
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCO)CC1
InChIKey: AWEBVNCNTLOVSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 414.63, ALogP 5.18, HBA 3, HBD 1, PSA 43.78, QED 0.45
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCCCO)CC1
InChIKey: GKFAOGATDDYRDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.69, ALogP 5.96, HBA 3, HBD 1, PSA 43.78, QED 0.34
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCCCCCO)CC1
InChIKey: ZOEYTLRCDGNMCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 470.74, ALogP 6.74, HBA 3, HBD 1, PSA 43.78, QED 0.26
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)CC1
InChIKey: LOOAMMHLLVGAEL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 669.01, ALogP 8.66, HBA 4, HBD 0, PSA 47.1, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cn1
InChIKey: QTRXSDAPWFBZQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.39, ALogP 0.24, HBA 6, HBD 3, PSA 148.32, QED 0.71
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: FSPCZTCUVKLQSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 370.41, ALogP 0.55, HBA 6, HBD 3, PSA 148.32, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: OBPYYKUIAZWAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 390.83, ALogP 0.89, HBA 6, HBD 3, PSA 148.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cn1
InChIKey: IQSPZQMMEJIGTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 374.38, ALogP 0.38, HBA 6, HBD 3, PSA 148.32, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2Cl)cn1
InChIKey: FTPGKSNIJAXUPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 390.83, ALogP 0.89, HBA 6, HBD 3, PSA 148.32, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: SQXYLHZXDLACGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 383.45, ALogP 0.56, HBA 5, HBD 3, PSA 135.43, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CBPORDHWPIQEPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.48, ALogP 0.87, HBA 5, HBD 3, PSA 135.43, QED 0.66
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: RUIXHHNQGLOXQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 397.48, ALogP 0.87, HBA 5, HBD 3, PSA 135.43, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: RMXMEYFYOQAPCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.9, ALogP 1.22, HBA 5, HBD 3, PSA 135.43, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: PGNNDKVPLPZKTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 401.44, ALogP 0.7, HBA 5, HBD 3, PSA 135.43, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccccc2Cl)cc1
InChIKey: MWHYVLJBLOXGJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 417.9, ALogP 1.22, HBA 5, HBD 3, PSA 135.43, QED 0.65
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccccc3)ccc12
InChIKey: RGMGLZVBKZSCTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.38, ALogP 2.61, HBA 5, HBD 2, PSA 105.48, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1
InChIKey: GNOQGZBRNYQEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 372.4, ALogP 2.92, HBA 5, HBD 2, PSA 105.48, QED 0.69
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: UXEFZRWOVYCBEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.4, ALogP 2.92, HBA 5, HBD 2, PSA 105.48, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIKey: SWXYKOCCFQXDLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.82, ALogP 3.27, HBA 5, HBD 2, PSA 105.48, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccc(F)cc3)ccc12
InChIKey: JDBAVTHSLBRRSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.37, ALogP 2.75, HBA 5, HBD 2, PSA 105.48, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)NS(=O)(=O)c3ccccc3Cl)ccc12
InChIKey: TWOJSRNSOHPSFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 392.82, ALogP 3.27, HBA 5, HBD 2, PSA 105.48, QED 0.67
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(-c2ccsc2)cc1
InChIKey: FIDHUVXPTUSGFR-IINYFYTJSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 317.37, ALogP 2.96, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(C2CCCCC2)cc1
InChIKey: HSQSLXAJFYKJNY-BLLLJJGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 317.39, ALogP 3.27, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: GWBFFSNCFNCVFV-MEDUHNTESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.33, ALogP 3.03, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): Cc1ccc(-c2ccc(COC(=O)N[C@H]3C(=O)O[C@H]3C)cc2)cc1
InChIKey: PDWAHCFYZVBFAQ-SUMWQHHRSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 325.36, ALogP 3.2, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UCQSXFHFXRBIKX-MEDUHNTESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 379.33, ALogP 3.91, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(OC2CCCCC2)cc1
InChIKey: NFAGOSDMMUXOIR-BLLLJJGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.38, ALogP 2.94, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc2c(c1)OCO2
InChIKey: FEOFUGRMRNPYFJ-WRWORJQWSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 279.25, ALogP 0.96, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CCCCc1ccc(COC(=O)N[C@H]2C(=O)O[C@H]2C)cc1
InChIKey: RPWKNJCPMJBHAS-SMDDNHRTSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 291.35, ALogP 2.57, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(C(C)(C)C)cc1
InChIKey: YFLYTRKBKOPUMA-GXFFZTMASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 291.35, ALogP 2.52, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccc(-c2sccc2Br)cc1
InChIKey: HBBDTAQYMAEWSU-TVQRCGJNSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.26, ALogP 3.72, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): Cc1ccc2sc(COC(=O)N[C@H]3C(=O)O[C@H]3C)cc2c1
InChIKey: MOOHXSKBWZMWLQ-TVQRCGJNSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 305.36, ALogP 2.75, HBA 5, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): CCCCCCCC#CCOC(=O)N[C@H]1C(=O)O[C@H]1C
InChIKey: UEFCLPJTNUOONO-QWHCGFSZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 281.35, ALogP 2.39, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): CCn1c(NC2CCCC2)nc2ccsc2c1=O
InChIKey: FAIGGAVXXQBABU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 263.37, ALogP 2.83, HBA 5, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CCc1cc2nc(NC3CCCC3)n(CC)c(=O)c2s1
InChIKey: JOCPKGYJWNYMQC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 291.42, ALogP 3.39, HBA 5, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCn1c(NC2CCCC2)nc2cc(CNc3cccnc3)sc2c1=O
InChIKey: GOEFUPJHGAUSQS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 369.49, ALogP 3.84, HBA 7, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(C)csc2c1=O
InChIKey: LMOGUWWUZTYNSW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 277.39, ALogP 3.14, HBA 5, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCc1csc2c(=O)n(CC)c(NC3CCCC3)nc12
InChIKey: BWSIWBJRZRFBBB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 291.42, ALogP 3.39, HBA 5, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): C=Cc1csc2c(=O)n(CC)c(NC3CCCC3)nc12
InChIKey: XXETVXBGPDMQAY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 289.4, ALogP 3.48, HBA 5, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): C#Cc1csc2c(=O)n(CC)c(NC3CCCC3)nc12
InChIKey: OANQHUSHGBNVCN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.39, ALogP 2.81, HBA 5, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(C#N)csc2c1=O
InChIKey: XLWDUUKNFLELBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 288.38, ALogP 2.7, HBA 6, HBD 1, PSA 70.71, QED 0.94
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(C#Cc3cccnc3)csc2c1=O
InChIKey: HLQKOZDSXWHOTB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.47, ALogP 3.63, HBA 6, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(C#CCN3CCOCC3)csc2c1=O
InChIKey: HVXLYTLVGVKSCK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 386.52, ALogP 2.52, HBA 7, HBD 1, PSA 59.39, QED 0.82
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(CCc3cccnc3)csc2c1=O
InChIKey: ZSZDRDPNZAUSIP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.51, ALogP 4.01, HBA 6, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(CCCN3CCOCC3)csc2c1=O
InChIKey: MPBPSOQOXUQMKQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 390.55, ALogP 3.1, HBA 7, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(-c3ccccc3)csc2c1=O
InChIKey: AIOOOOYCTWPHCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 339.46, ALogP 4.5, HBA 5, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(-c3ccccc3C(=O)OC)csc2c1=O
InChIKey: RNSJYRPKHWUJCW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 397.5, ALogP 4.29, HBA 7, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(-c3cccc(C(=O)OC)c3)csc2c1=O
InChIKey: MEHFKIXPEUTUIO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.5, ALogP 4.29, HBA 7, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(-c3ccc(C(=O)OC)cc3)csc2c1=O
InChIKey: KNKPONLBTNMNAZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.5, ALogP 4.29, HBA 7, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(-c3cccnc3)csc2c1=O
InChIKey: WYFACFDIJBGSEA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.45, ALogP 3.89, HBA 6, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(-c3ccc(CN4CCOCC4)cc3)csc2c1=O
InChIKey: XFJQWGBAKVNZJJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.6, ALogP 4.33, HBA 7, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(-c3ccc(N4CCOCC4)nc3)csc2c1=O
InChIKey: JUTYAJADZTZCBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.56, ALogP 3.73, HBA 8, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(N3CCN(C(=O)OC(C)(C)C)CC3=O)csc2c1=O
InChIKey: MRXRVJQSSLSKLK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 461.59, ALogP 3.42, HBA 8, HBD 1, PSA 96.77, QED 0.75
Compound (SMILES): Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N[C@@H](C)CO)n1
InChIKey: SMUCRZPXLSRBNU-LBPRGKRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.33, ALogP 4.28, HBA 7, HBD 4, PSA 112.06, QED 0.43
Compound (SMILES): O=C(Nc1ccnc(Nc2ccnc(N3CCC(O)CC3)n2)c1)c1c(Cl)cccc1Cl
InChIKey: HVZGFFSZTJCIAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 459.34, ALogP 4.14, HBA 7, HBD 3, PSA 103.27, QED 0.53
Compound (SMILES): COC1CCN(c2nccc(Nc3cc(NC(=O)c4c(Cl)cccc4Cl)ccn3)n2)CC1
InChIKey: BZYZLWXWWROSRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 473.36, ALogP 4.79, HBA 7, HBD 2, PSA 92.27, QED 0.53
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c5)nc4cn3)n2)CC1
InChIKey: CBLSWPLVIPVELR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.44, ALogP 2.5, HBA 8, HBD 3, PSA 120.53, QED 0.47
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c5)cc4cn3)n2)CC1
InChIKey: ZYQLGVMUVCWJRA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 390.45, ALogP 3.1, HBA 7, HBD 3, PSA 107.64, QED 0.48
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)cc(-c3cn[nH]c3)n4C(C)C)n2)CC1
InChIKey: GZCREURYZWXRHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.53, ALogP 4.16, HBA 8, HBD 2, PSA 96.78, QED 0.47
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(ccn4C(C)C)cn3)n2)CC1
InChIKey: FQXIPYVUOFUNCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.47, ALogP 3.77, HBA 7, HBD 1, PSA 68.1, QED 0.74
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(ccn4C4CCCC4)cn3)n2)CC1
InChIKey: BYMFSZLMPVZBJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.51, ALogP 4.3, HBA 7, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C(C)C)n2)CC1
InChIKey: GUKYWSVRGDINLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.46, ALogP 3.16, HBA 8, HBD 1, PSA 80.99, QED 0.74
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)c(N)nn4C(C)C)n2)CC1
InChIKey: GRRRTSYISZLDQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 382.47, ALogP 2.74, HBA 9, HBD 2, PSA 107.01, QED 0.69
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(C(C)C)n[nH]c4cn3)n2)CC1
InChIKey: GKMHWPHQBQHBKR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.46, ALogP 3.23, HBA 7, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)[nH]c(=O)n4C(C)C)n2)CC1
InChIKey: WZDSFVPXEYTOHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 383.46, ALogP 2.45, HBA 8, HBD 2, PSA 100.96, QED 0.7
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)CCN4C(C)C)n2)CC1
InChIKey: CAVDETKDHRPSQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.49, ALogP 3, HBA 7, HBD 1, PSA 66.41, QED 0.87
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(ccc(=O)n4C(C)C)cn3)n2)CC1
InChIKey: KWQYBCWWSJELFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.48, ALogP 3.13, HBA 8, HBD 1, PSA 85.17, QED 0.71
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2c(O)cc(Br)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: MXSUKUHNZNKHBL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified factor 10a (unknown origin) using chromogenic substrate S-2222 by spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.81, ALogP 4.51, HBA 5, HBD 3, PSA 94.56, QED 0.53
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(Br)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: FBJRMUJFXZHZGF-XJYXAJQWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified factor 10a (unknown origin) using chromogenic substrate S-2222 by spectrophotometry
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 671.93, ALogP 2.08, HBA 10, HBD 6, PSA 190.78, QED 0.24
Compound (SMILES): CCCCC(=O)N1CCC[C@@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: WHBVQJZRIGLEOT-WMZHIEFXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 404.6, ALogP 3.9, HBA 3, HBD 2, PSA 76.5, QED 0.64
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCCN(C(=O)CC3CCCC3)C2)C1=O
InChIKey: UUQZJEIUVHUPML-PXDATVDWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 430.64, ALogP 4.29, HBA 3, HBD 2, PSA 76.5, QED 0.63
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@@H]2CCCN(C(=O)CC3CCCC3)C2)C1=O
InChIKey: UUQZJEIUVHUPML-SQJMNOBHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 430.64, ALogP 4.29, HBA 3, HBD 2, PSA 76.5, QED 0.63
Compound (SMILES): CCCCC(=O)N1CC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: MNXDSLVDLSSUGR-XMSQKQJNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 390.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.5, QED 0.67
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCN(C(=O)CC3CCCC3)C2)C1=O
InChIKey: ZROUWOKUKKGJPH-HYBUGGRVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.61, ALogP 3.9, HBA 3, HBD 2, PSA 76.5, QED 0.66
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NCC3CC3)C2)C1=O
InChIKey: MMXGMMYXXGSCHN-MIZPHKNDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 388.6, ALogP 4.03, HBA 3, HBD 3, PSA 68.22, QED 0.59
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC3CCCC3)C2)C1=O
InChIKey: NOZCXTAZEGFFAQ-XZDHIHRUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 402.63, ALogP 4.56, HBA 3, HBD 3, PSA 68.22, QED 0.58
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC3CCCCC3)C2)C1=O
InChIKey: YTRNAEJRTKMZME-NIRIFSCTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 416.65, ALogP 4.95, HBA 3, HBD 3, PSA 68.22, QED 0.55
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccccc3)C2)C1=O
InChIKey: CVFJREHWBIUNGJ-UNIVCBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 438.62, ALogP 4.46, HBA 3, HBD 3, PSA 85.29, QED 0.59
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)C1=O
InChIKey: NAGJGYNUXJYJOV-PIBDYAPNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 439.6, ALogP 3.86, HBA 4, HBD 3, PSA 98.18, QED 0.6
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Cc3ccccc3)C2)C1=O
InChIKey: QXVYJAQIWNGIBU-QHWMMSMNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 452.64, ALogP 4.39, HBA 3, HBD 3, PSA 85.29, QED 0.55
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3)C2)C1=O
InChIKey: CVMRAJSOLFSMNH-UNIVCBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 453.63, ALogP 4.85, HBA 3, HBD 4, PSA 97.32, QED 0.47
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3Cl)C2)C1=O
InChIKey: YFSKTCOWLVDPHY-OUDXUNEISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 488.08, ALogP 5.51, HBA 3, HBD 4, PSA 97.32, QED 0.41
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2)C1=O
InChIKey: XPJYLAWJPYVLGO-IATMXGELSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 488.08, ALogP 5.51, HBA 3, HBD 4, PSA 97.32, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H]1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: CUVFRIUJTDJOBI-FYQCMVGJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 483.66, ALogP 4.86, HBA 4, HBD 4, PSA 106.55, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)NC(=N)N(C)C3=O)C2)cc1
InChIKey: HVQGZWAEQHLJJJ-ZVUIFXONSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.66, ALogP 4.86, HBA 4, HBD 4, PSA 106.55, QED 0.42
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc(C#N)cc3)C2)C1=O
InChIKey: MTAOBKNJXVKHMS-VBANMALSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 478.64, ALogP 4.72, HBA 4, HBD 4, PSA 121.11, QED 0.45
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)NC3CCCCC3)C2)C1=O
InChIKey: BSDSUVPKEWMCGR-UNIVCBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.68, ALogP 4.66, HBA 3, HBD 4, PSA 97.32, QED 0.45
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc4ccccc4n3)C2)C1=O
InChIKey: HAYVUYMTLMAYFA-WMEWVQGBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.68, ALogP 5.4, HBA 4, HBD 4, PSA 110.21, QED 0.4
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3cnc4ccccc4n3)C2)C1=O
InChIKey: BSTJKDBFPPBIRR-BALWLHIASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 505.67, ALogP 4.8, HBA 5, HBD 4, PSA 123.1, QED 0.43
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)OCc2ccccn2)cc1Cl
InChIKey: PQWWTBKSLNIILE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 491.94, ALogP 4.48, HBA 9, HBD 1, PSA 108.35, QED 0.32
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)OCc2ncccn2)cc1Cl
InChIKey: IMXBLVJBNGJENV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.92, ALogP 3.87, HBA 10, HBD 1, PSA 121.24, QED 0.33
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: GGSMPCAWXVNAJK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 490.95, ALogP 4.05, HBA 8, HBD 2, PSA 111.15, QED 0.34
Compound (SMILES): COCCCNC(=O)c1cnc(OCc2ccccn2)nc1NCc1ccc(OC)c(Cl)c1
InChIKey: ZNMFOIYJYGUNHZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 471.95, ALogP 3.49, HBA 8, HBD 2, PSA 107.49, QED 0.39
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCCN2CCOCC2)cc1Cl
InChIKey: CAIDQLKEBURYTO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 513, ALogP 2.79, HBA 9, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCCCO)cc1Cl
InChIKey: JNYMPKJGLZFBKS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.92, ALogP 2.84, HBA 8, HBD 3, PSA 118.49, QED 0.38
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCCCCO)cc1Cl
InChIKey: ZUXFYABREIFVMB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.95, ALogP 3.23, HBA 8, HBD 3, PSA 118.49, QED 0.34
Compound (SMILES): COc1ccc(CNc2nc(N(C)CCO)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: QIXUGHCZIHZNMG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 456.93, ALogP 2.5, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): COc1ccc(CNc2nc(N3CCC(O)CC3)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: TVORLUPCRVONIB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 482.97, ALogP 3.04, HBA 8, HBD 3, PSA 112.5, QED 0.45
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCCCO)cc1Cl
InChIKey: RECLIWYSXXJJLO-HNNXBMFYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 449.94, ALogP 1.82, HBA 8, HBD 4, PSA 119.84, QED 0.41
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl
InChIKey: FUMVCIGWRQNMPD-BZSNNMDCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 490, ALogP 2.75, HBA 8, HBD 4, PSA 119.84, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1
InChIKey: KBMWPOLIYQYLRJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.93, ALogP 4.39, HBA 7, HBD 0, PSA 82.04, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: VEAGMIRFBPBOSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant in human A375 cells assessed as reduction in ERK1/2 phosphorylation incubated for 90 mins by Western blotting method
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 489.46, ALogP 5.74, HBA 6, HBD 3, PSA 108.48, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: VCGDGUIMJHDFOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant in human A375 cells assessed as reduction in ERK1/2 phosphorylation incubated for 90 mins by Western blotting method
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.55, ALogP 5.84, HBA 6, HBD 3, PSA 108.48, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: SKZJSARUKPUIFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant in human A375 cells assessed as reduction in ERK1/2 phosphorylation incubated for 90 mins by Western blotting method
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 446.47, ALogP 4.59, HBA 7, HBD 3, PSA 132.27, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2)ccc1Cl
InChIKey: CJHJDHMTGXCQIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Activation of of wild type B-raf in human SK-MEL-2 cells assessed as increase in ERK1/2 phosphorylation incubated for 90 mins by Western blotting method
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.94, ALogP 5.68, HBA 6, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCCC3)c2n1
InChIKey: HNXRZHIUZWTFDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.53, ALogP 5.36, HBA 7, HBD 0, PSA 84.46, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIKey: LGVMMZRPBJAHAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.48, ALogP 3.74, HBA 9, HBD 0, PSA 110.76, QED 0.34