lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(N(C)C)CC1
InChIKey: FTFHWXBKWLAUKB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 452.53, ALogP 3.46, HBA 7, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): COCCN1CCN(c2cc3c(Nc4ccc(C)cc4F)c(C(N)=O)nnc3cc2OC)CC1
InChIKey: RCPJYIPGRPCJFQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.53, ALogP 2.7, HBA 8, HBD 2, PSA 105.84, QED 0.52
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1
InChIKey: RBQJNNSLKGYFSD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 468.53, ALogP 2.43, HBA 8, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCOCC1
InChIKey: PQACKXRGXFUJNA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.44, ALogP 2.77, HBA 7, HBD 2, PSA 102.6, QED 0.67
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(OC)CC1
InChIKey: OQRBJCSMJMYEHI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.49, ALogP 3.54, HBA 7, HBD 2, PSA 102.6, QED 0.61
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCS(=O)(=O)CC1
InChIKey: KWARCMYNKYVWMI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.5, ALogP 2.16, HBA 8, HBD 2, PSA 127.51, QED 0.59
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(S(C)(=O)=O)CC1
InChIKey: ZXYGWQHDDCMWDI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.55, ALogP 2.01, HBA 8, HBD 2, PSA 130.75, QED 0.54
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1
InChIKey: CPDGCAFPSYOTGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.51, ALogP 2.04, HBA 8, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C(=O)[C@@H](C)O)CC1
InChIKey: ZPBNIQBBVBKMAX-CQSZACIVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.52, ALogP 1.96, HBA 8, HBD 3, PSA 133.91, QED 0.49
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1
InChIKey: GUYOKNBONQDXMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 451.55, ALogP 4.52, HBA 6, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(CCO)CC1
InChIKey: GFWISHMJFARXKB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.52, ALogP 3.1, HBA 7, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): NC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: XMHJKAUBZUMAKX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 265.27, ALogP 1.82, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)n2nc(C(N)=O)c3ccccc32)c1
InChIKey: GLQDYZVVZFLFLO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.3, ALogP 2.13, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC(=O)OCc1nn(C(=O)c2cccc(C)c2)c2ccccc12
InChIKey: SVBHWJPBJGBFLU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 308.34, ALogP 3.1, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)n2nc(C#N)c3cc([N+](=O)[O-])ccc32)c1
InChIKey: OFWZFCVDYJDOCK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 306.28, ALogP 2.81, HBA 6, HBD 0, PSA 101.82, QED 0.53
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccccc2)c2ccc(Br)cc12
InChIKey: XNJLMIHHGJBDLJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.18, ALogP 3.27, HBA 5, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Br)cc12
InChIKey: ASOIVLPBYNWHKU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.21, ALogP 3.58, HBA 5, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccc(Br)cc12
InChIKey: QAEZHEWSSYNVBB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.21, ALogP 3.28, HBA 6, HBD 0, PSA 70.42, QED 0.64
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccsc2)c2ccc(Br)cc12
InChIKey: SZCWZRFAUIFTMJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.21, ALogP 3.34, HBA 6, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc(Br)cc12
InChIKey: BDWKRWRGCRWVEY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.21, ALogP 3.66, HBA 5, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Br)cc12
InChIKey: BYOFLXXGWGAIIA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.23, ALogP 3.97, HBA 5, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccc(Br)cc12
InChIKey: RHMOKTXKQNBUQC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.23, ALogP 3.67, HBA 6, HBD 0, PSA 70.42, QED 0.62
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccsc2)c2ccc(Br)cc12
InChIKey: JUBGEXACRYVWBP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.24, ALogP 3.73, HBA 6, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(C)cc12
InChIKey: DBHMMUFDNPKKHB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.36, ALogP 3.52, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Cl)cc12
InChIKey: IDUCREKTCPXWSV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.78, ALogP 3.86, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(F)cc12
InChIKey: DYSSIFILIUWKRJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 326.33, ALogP 3.35, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc(OC)cc12
InChIKey: OROSAJAROAVGMY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.34, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(OC)cc12
InChIKey: WLOOAPOLAXNHAM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.36, ALogP 3.22, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc12
InChIKey: WPRRNTBLKAQOIS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.31, ALogP 3.8, HBA 6, HBD 0, PSA 70.42, QED 0.65
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(OC(F)(F)F)cc12
InChIKey: CZLNUDNSZPBAMO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.33, ALogP 4.11, HBA 6, HBD 0, PSA 70.42, QED 0.63
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(O)cc12
InChIKey: KECPUUXUGWWMSZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 324.34, ALogP 2.92, HBA 6, HBD 1, PSA 81.42, QED 0.75
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2cc([N+](=O)[O-])ccc12
InChIKey: ZOKSKHWGOAWJSA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 339.31, ALogP 2.73, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): N#Cc1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: MOYKZPSSFMCUAR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 247.26, ALogP 2.6, HBA 4, HBD 0, PSA 58.68, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)n2nc(C#N)c3ccccc32)c1
InChIKey: KRFSMLDUZFVINX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.28, ALogP 2.9, HBA 4, HBD 0, PSA 58.68, QED 0.68
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: DGCKICNEBFFWGE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.28, ALogP 2.42, HBA 7, HBD 0, PSA 104.33, QED 0.42
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: WQDQVYGCTAVNKI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 339.31, ALogP 2.73, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: WRXTUSOEGJSYMN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.31, ALogP 2.43, HBA 8, HBD 0, PSA 113.56, QED 0.4
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccsc2)c2ccc([N+](=O)[O-])cc12
InChIKey: UUJOWERMNPJSTI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.31, ALogP 2.48, HBA 8, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: HHHNKXDVVRBCAF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.31, ALogP 2.81, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: XCGFGRFEADLGDR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.33, ALogP 3.12, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: SIYHDAGPPJTNHW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 369.33, ALogP 2.82, HBA 8, HBD 0, PSA 113.56, QED 0.39
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccsc2)c2ccc([N+](=O)[O-])cc12
InChIKey: WFLDVBITVQPULG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.34, ALogP 2.87, HBA 8, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(N)cc12
InChIKey: HYOFMDFLTMVLET-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 323.35, ALogP 2.79, HBA 6, HBD 1, PSA 87.21, QED 0.59
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC)cc12
InChIKey: XPUCAZZWODWLCL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 337.38, ALogP 3.25, HBA 6, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCCCO[N+](=O)[O-]
InChIKey: JVRLMLDVRZBDMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 487.42, ALogP 2.85, HBA 11, HBD 1, PSA 156.8, QED 0.19
Compound (SMILES): CCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
InChIKey: VSIHRKWPBRVRCW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 426.42, ALogP 3.66, HBA 8, HBD 1, PSA 104.43, QED 0.45
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1)OCCCCCCO[N+](=O)[O-]
InChIKey: JOCZGATZURCUEP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 515.47, ALogP 3.63, HBA 11, HBD 1, PSA 156.8, QED 0.16
Compound (SMILES): CCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1
InChIKey: RLAZUEKISZBRNP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 2833 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.48, ALogP 4.44, HBA 8, HBD 1, PSA 104.43, QED 0.37
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12
InChIKey: SJIYXABFNNPEOV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 375.29, ALogP 2.16, HBA 9, HBD 3, PSA 152.5, QED 0.25
Compound (SMILES): CCOc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
InChIKey: KHNNXQDVLQHYRS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 314.29, ALogP 2.98, HBA 6, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCCCCO[N+](=O)[O-])cc(O)c12
InChIKey: KDWNEOFOYVAMFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 403.34, ALogP 2.94, HBA 9, HBD 3, PSA 152.5, QED 0.22
Compound (SMILES): CCCCOc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
InChIKey: GXDZXDYTRZODQT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.35, ALogP 3.76, HBA 6, HBD 3, PSA 100.13, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCCCCCCO[N+](=O)[O-])cc(O)c12
InChIKey: FLDSJZRFTQZMMV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 431.4, ALogP 3.72, HBA 9, HBD 3, PSA 152.5, QED 0.19
Compound (SMILES): CCCCCCOc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
InChIKey: OAVBFNPMFUTTAH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 370.4, ALogP 4.54, HBA 6, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: BRRKZDRFDMYVGP-JZYVYDRUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 193.29, ALogP 1.6, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: XMOYAAVIEIXMBH-URLYPYJESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 219.28, ALogP 2.1, HBA 3, HBD 1, PSA 42.24, QED 0.77
Compound (SMILES): COC(=O)C1CC2CNCC(C2)C1
InChIKey: KKVXYSUHTSIQME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 183.25, ALogP 0.8, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HCZNYXWSHKDVMC-BRPSZJMVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 182.27, ALogP 0.37, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): CCCNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FEIJFKLKIQDCEV-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)NC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SESASZSELWFBAR-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-YNTFGVKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-ABIFROTESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-PEBLOWIWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-GEPGNKONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-AUXWQGHOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-WOOKNIGNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-SEZDTBSWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC2C1
InChIKey: HFIMLFRJUJSWHZ-NFTFJBJSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 194.28, ALogP 0.32, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-BMNUFHGDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-HORUIINNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-YDYPAMBWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC(C2)C1
InChIKey: FAEVMLINNNVLLK-QLEHZGMVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.27, ALogP 0.41, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-AGVGLQIMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-PMUOWJKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-SFXRXQKFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1
InChIKey: KPHRNXIFUJLFNL-IDWGSYCQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 208.31, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CC(=O)N1CC2CNCC2C1
InChIKey: JVTWFZWFTGAAGI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 154.21, ALogP -0.32, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CCC(=O)N1CC2CNCC2C1
InChIKey: YERXBIUSFBYSAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(=O)N1CC2CNCC(C2)C1
InChIKey: KZGXXLRPBQODHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1CC2CNCC(C2)C1
InChIKey: RPPABJHZNYUIDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COC(=O)N1CC2CNCC(C2)C1
InChIKey: MRSAIDFRTZWWBE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nACHR in human SHEP1 cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 184.24, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COC(=O)N1CC2CNCC2C1
InChIKey: HDLZINNMWOTETA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 170.21, ALogP -0.1, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)CCOCC(O)C(O)COCC[C@@H](C(=O)O)NC1=O
InChIKey: RSGCTVYQVBUMCD-TXXAXIGFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of human VDR-coactivator interaction
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 844.06, ALogP -0.55, HBA 12, HBD 10, PSA 296.84, QED 0.11
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccnc1
InChIKey: XDEXSXZCSZRPSC-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 294.38, ALogP 4.04, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2)cs1)c1ccncc1
InChIKey: XYZOHIFSMWJKGX-UNOMPAQXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 294.38, ALogP 4.04, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccn1
InChIKey: YNPDCRSCSRUBQT-XDHOZWIPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before substrate addition by fluorimetry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 294.38, ALogP 4.04, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): C/C(=N\Nc1nc(C)cs1)c1cccnc1
InChIKey: CGKLGNKTLRJLAM-NTEUORMPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 13633 nM (pChEMBL 4.869999885559082)
Descriptors: MW 232.31, ALogP 2.68, HBA 5, HBD 1, PSA 50.17, QED 0.65
Compound (SMILES): CCOC(=O)CC1CCC(c2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)CC1
InChIKey: WZMFSQMVOTYKGV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 407.47, ALogP 5.37, HBA 5, HBD 1, PSA 98.12, QED 0.34
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5ccccc5)ccc4[nH]3)cc2)CC1
InChIKey: SUDCKOOJFMCYRM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 6.23, HBA 3, HBD 3, PSA 95.08, QED 0.32
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5cccs5)ccc4[nH]3)cc2)CC1
InChIKey: IIJRPPPWWHRIQD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 6.29, HBA 4, HBD 3, PSA 95.08, QED 0.32
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5ccco5)ccc4[nH]3)cc2)CC1
InChIKey: JZULLZSURUATPH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 5.82, HBA 4, HBD 3, PSA 108.22, QED 0.35
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5ccc(-c6ccccc6)cc5)ccc4[nH]3)cc2)CC1
InChIKey: HOOBTXRTWSGPQP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 529.64, ALogP 7.9, HBA 3, HBD 3, PSA 95.08, QED 0.2
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5cc6ccccc6s5)ccc4[nH]3)cc2)CC1
InChIKey: PCSXYRSHKPKVFX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.63, ALogP 7.45, HBA 4, HBD 3, PSA 95.08, QED 0.22
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5cc6ccccc6o5)ccc4[nH]3)cc2)CC1
InChIKey: XEIDRPLCFNRKCS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.56, ALogP 6.98, HBA 4, HBD 3, PSA 108.22, QED 0.24
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5noc(-c6ccccc6)n5)ccc4[nH]3)cc2)CC1
InChIKey: XFKCHLVLYAIZPD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 521.58, ALogP 6.28, HBA 6, HBD 3, PSA 134, QED 0.23
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Induction of CYP3A4 (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5cn(-c6ccccc6)nc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: HVTKRWVZZRSTHI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 587.6, ALogP 7.44, HBA 5, HBD 3, PSA 112.9, QED 0.18
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccc2[nH]c(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2c1
InChIKey: HWSUWZCLHOXEFP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.62, ALogP 7.19, HBA 5, HBD 3, PSA 121.11, QED 0.2
Compound (SMILES): Cc1nc(C(=O)Nc2ccc3[nH]c(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)nc3c2)c(C(F)(F)F)o1
InChIKey: JJEDTAIQWCEWQN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.52, ALogP 6.55, HBA 5, HBD 3, PSA 121.11, QED 0.26
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6Cl)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: FDLQQRHRNAZSPS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 623.03, ALogP 8.56, HBA 5, HBD 3, PSA 121.11, QED 0.17
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(N(C)C)cc12
InChIKey: KOYFESPSHKRNFT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.41, ALogP 3.28, HBA 6, HBD 0, PSA 64.43, QED 0.68
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(C)=O)cc12
InChIKey: JKEDHQNDVWMJPW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 365.39, ALogP 3.17, HBA 6, HBD 1, PSA 90.29, QED 0.72
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)CC)cc12
InChIKey: WMTQOTNFTZMUKV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 379.42, ALogP 3.56, HBA 6, HBD 1, PSA 90.29, QED 0.68