lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: JOMFXRAREZYSMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 537.77, ALogP 5.28, HBA 7, HBD 0, PSA 61.8, QED 0.34
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: WTRLYZUEDFZGKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 669.01, ALogP 8.66, HBA 4, HBD 0, PSA 47.1, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(CNC3=C4C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC3=O)C4=O)CC2)ccc1O
InChIKey: NDHXDKJEFFHULS-VPNDUYSUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 818.96, ALogP 4.02, HBA 12, HBD 5, PSA 216.05, QED 0.14
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)ccc1O
InChIKey: KRAYVSGJJDSELH-DVLPRLDKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 792.93, ALogP 3.68, HBA 12, HBD 6, PSA 224.84, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)ccc1O
InChIKey: MGJPCOPOACYTTP-FJGQUBCSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 820.98, ALogP 4.46, HBA 12, HBD 6, PSA 224.84, QED 0.07
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCCCCNC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)cc1OC
InChIKey: WINCSMQFWFKTHY-FIEPDTELSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 835.01, ALogP 4.76, HBA 12, HBD 5, PSA 213.84, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cn1
InChIKey: QTRXSDAPWFBZQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 82.6 nM (pChEMBL 7.079999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4970 nM (pChEMBL 5.300000190734863)
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 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 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 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 = 7.7 nM (pChEMBL 8.109999656677246)
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 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 = 7.6 nM (pChEMBL 8.119999885559082)
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 = 20.89 nM (pChEMBL 7.679999828338623)
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 = 6.607 nM (pChEMBL 8.180000305175781)
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 = 10.96 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 = 23.99 nM (pChEMBL 7.619999885559082)
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: Enzymatic Assay: Lysosomal NAAA protein preparation were obtained by homogenizing male Sprague-Dawley rat lungs (Charles River) in 20 mM Tris-HCl buffer pH 7.4 containing 0.32M sucrose. Samples were centrifuged at 800×g for 15 minutes at 4° C. Supernatants were then centrifuged at 12,000 g for 30 minutes at 4° C. Pellets were then resuspended in PBS pH 7.4 and subjected to a freeze/thaw cycle at −80° C. The suspension was finally centrifuged at 105,000×g for 1 hour at 4° C. The supernatant was then used in the enzymatic assay.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 = 22.91 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 = 177.83 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 = 15.14 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 = 21.88 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 = 28.18 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 = 12.88 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 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 281.35, ALogP 2.39, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): C=CCNc1nc2cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)sc2c(=O)n1C
InChIKey: GUFLGQQHIPWGPE-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.59, ALogP 3.79, HBA 7, HBD 1, PSA 53.4, QED 0.61
Compound (SMILES): C=CCNc1nc2cc(-c3cccc(C(=O)NCCO)c3)sc2c(=O)n1C
InChIKey: ZGGOGCSIFOWWLW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 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 384.46, ALogP 1.98, HBA 7, HBD 3, PSA 96.25, QED 0.54
Compound (SMILES): C=CCNc1nc2cc(-c3ccc(C(=O)NCCCN(C)C)cc3)sc2c(=O)n1C
InChIKey: BNQKTEFBLLSHSI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.56, ALogP 2.94, HBA 7, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): C=CCNc1nc2cc(-c3ccccc3)sc2c(=O)n1C
InChIKey: KSGJRNLDZWRLDW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 297.38, ALogP 3.26, HBA 5, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): C=CCNc1nc2ccsc2c(=O)n1C
InChIKey: AEXJXAXGKOJREA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.28, ALogP 1.59, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(NC2CCCC2)nc2ccsc2c1=O
InChIKey: FAIGGAVXXQBABU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 263.37, ALogP 2.83, HBA 5, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CCn1c(NC2CCCCC2)nc2ccsc2c1=O
InChIKey: AXODVDNTIXMZAV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 277.39, ALogP 3.22, HBA 5, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCn1c(NC2CCCC2)nc2cc(C)sc2c1=O
InChIKey: KXJZDBVFQBEMSV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 277.39, ALogP 3.14, HBA 5, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCc1cc2nc(NC3CCCC3)n(CC)c(=O)c2s1
InChIKey: JOCPKGYJWNYMQC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 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 369.49, ALogP 3.84, HBA 7, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): CCn1c(NC2CCCC2)nc2cc(C(=O)Nc3ccc(N4CCC(O)CC4)nc3)sc2c1=O
InChIKey: LODICLHCHFLBBB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.61, ALogP 3.44, HBA 9, HBD 3, PSA 112.38, QED 0.49
Compound (SMILES): CCn1c(NC2CCCC2)nc2c(C)csc2c1=O
InChIKey: LMOGUWWUZTYNSW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 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 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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 101 nM (pChEMBL 7)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
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/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
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/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 559 nM (pChEMBL 6.25)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 317 nM (pChEMBL 6.5)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
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 wild-type EGFR (unknown origin) by high-throughput biochemical screening
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.48, ALogP 3.13, HBA 8, HBD 1, PSA 85.17, QED 0.71
Compound (SMILES): O=C1CC(CCc2cccnc2)Oc2c(Br)cc(Cl)cc21
InChIKey: YDXRWQYUVIAKSB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.64, ALogP 4.46, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): CCCCCC1CC(=O)c2cc(Br)cc(Cl)c2O1
InChIKey: QDWCLEXIPPXFNR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 331.64, ALogP 5.02, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): COC(=O)CCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIKey: KAMCXSQOEPMLKJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 347.59, ALogP 3.39, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): COC(=O)CCCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIKey: NQIMRQHRRJQKRU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.62, ALogP 3.78, HBA 4, HBD 0, PSA 52.6, QED 0.77
Compound (SMILES): Cc1noc(CCC2CC(=O)c3cc(Cl)cc(Br)c3O2)n1
InChIKey: XPCVYFSZCSQJDI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 371.62, ALogP 3.76, HBA 5, HBD 0, PSA 65.22, QED 0.82
Compound (SMILES): CC(=O)Nc1c(CCc2ccccc2)oc2c(Br)cc(Cl)cc2c1=O
InChIKey: ORPJTTYDGIUYCH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 420.69, ALogP 4.95, HBA 3, HBD 1, PSA 59.31, QED 0.65
Compound (SMILES): COc1ccc(-c2c(C(=O)NCc3ccc(Cl)cc3Cl)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: KMPBQUHHODGPHP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 519.77, ALogP 6.32, HBA 6, HBD 3, PSA 104.82, QED 0.28
Compound (SMILES): COc1ccc(-c2c(C(=O)Nc3ccc(N(C)C)cc3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: JAKSWBKFNZAMSN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 479.92, ALogP 5.4, HBA 7, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C(=O)Nc3ccncc3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: QWXFJSQDZDYGBJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.84, ALogP 4.73, HBA 7, HBD 3, PSA 117.71, QED 0.41
Compound (SMILES): COc1ccc(-c2c(C(=O)NC3CCN(Cc4ccccc4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: FOFVZTDYBUEDIT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.01, ALogP 5.48, HBA 7, HBD 3, PSA 108.06, QED 0.29
Compound (SMILES): COc1ccc(-c2c(C(=O)N3CCC(Cc4ccccc4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: RZMJNRYOWNOBSV-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519, ALogP 6.18, HBA 6, HBD 2, PSA 96.03, QED 0.32
Compound (SMILES): COc1ccc(-c2c(C(=O)NC3CCN(C(C)=O)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: USCKZBKHRWIQAC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant PDHK1 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 485.92, ALogP 3.82, HBA 7, HBD 3, PSA 125.13, QED 0.5
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: OQXCLDYUVOWDAW-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.36, ALogP 4.7, HBA 4, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2c(O)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: CSCHFAMAQJODMA-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 451.35, ALogP 4.41, HBA 5, HBD 3, PSA 94.56, QED 0.59
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(Cl)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: YOJHGQPPYFOLRI-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 627.48, ALogP 1.97, HBA 10, HBD 6, PSA 190.78, QED 0.25
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2c(O)cc(Br)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: MXSUKUHNZNKHBL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified thrombin (unknown origin) using chromogenic substrate S-2238 by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of purified thrombin (unknown origin) using chromogenic substrate S-2238 by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 430.64, ALogP 4.29, HBA 3, HBD 2, PSA 76.5, QED 0.63