lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: CMPKSJNPXRACAV-UGNHXKFCSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.92, ALogP 3.68, HBA 3, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: WPQHBQYECSLBSP-FAZYOCGDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.92, ALogP 3.68, HBA 3, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: PASLDAQRXDKKSI-WBTZKQGOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 477.32, ALogP 4.17, HBA 3, HBD 1, PSA 72.96, QED 0.53
Compound (SMILES): O=C(Nc1c(Cl)cc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: CEQYKGMKRAILAB-NAVMLSPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.32, ALogP 4.17, HBA 3, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): O=C(Nc1c(Cl)cc(OC(F)(F)F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: PBPLNIMPZZXVKJ-NAVMLSPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 543.33, ALogP 4.93, HBA 4, HBD 1, PSA 82.19, QED 0.56
Compound (SMILES): O=C(Nc1c(Cl)cc(C(F)(F)F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: BTJFGRNOJXCMMX-NAVMLSPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 527.33, ALogP 5.05, HBA 3, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)C3C2)c(Cl)c1
InChIKey: NHMANSSYHODKLI-XSFKQQOJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 537.43, ALogP 3.43, HBA 5, HBD 1, PSA 107.1, QED 0.6
Compound (SMILES): N#Cc1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)C3C2)c(Cl)c1
InChIKey: IKVPZWMBHFZWES-XSFKQQOJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.34, ALogP 3.9, HBA 4, HBD 1, PSA 96.75, QED 0.67
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: FPOUQJTYZRLOBK-MVGXFMOLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.93, ALogP 3.56, HBA 4, HBD 1, PSA 96.75, QED 0.7
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: UODDXSUBEHWVAP-DOYJUQJDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.52, ALogP 3.85, HBA 3, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: KRLOAMFPRATHRO-XSFKQQOJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.44, ALogP 3.74, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): N#Cc1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: ICFFIIHOVAOSNT-MVGXFMOLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.45, ALogP 2.59, HBA 4, HBD 1, PSA 96.75, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: WYEUCFQIAXBUFC-FAZYOCGDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 420.47, ALogP 2.73, HBA 4, HBD 1, PSA 82.19, QED 0.77
Compound (SMILES): CC(C)Cc1nc2ccc(OCC(N)=O)cc2c(-c2ccc(F)cc2)c1CN
InChIKey: JNCVZAAHUDOUOH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.45, ALogP 3.56, HBA 4, HBD 2, PSA 91.23, QED 0.65
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCC(N)=O)cc23)cc1
InChIKey: UNYLVNNXZYCKTK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 377.49, ALogP 3.73, HBA 4, HBD 2, PSA 91.23, QED 0.66
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(/C=C/C(N)=O)cc23)cc1
InChIKey: PWGQNNXSVJTMRP-YRNVUSSQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 373.5, ALogP 4.37, HBA 3, HBD 2, PSA 82, QED 0.63
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CCNC(=O)C4)cc23)cc1
InChIKey: OXSMXKYERKHTMN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 402.54, ALogP 3.8, HBA 4, HBD 2, PSA 71.25, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(N4CCNC(=O)C4=O)cc23)cc1
InChIKey: CCIAFQKJPWORGF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 416.53, ALogP 3.33, HBA 4, HBD 2, PSA 88.32, QED 0.62
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O.Cl
InChIKey: YGLIKELHOXHWBG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 379.46, ALogP 2.65, HBA 5, HBD 2, PSA 100.34, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: JFOMBLRSRUFMKX-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 341.37, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: QQOFTTCJSNKCQQ-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 355.4, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)n2nc(C(=O)Nc3ccccc3)c3ccccc32)c1
InChIKey: HQOZHIXUCOLRTC-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 355.4, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: FBVXURGANMWXMI-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 355.4, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1nn(C(=O)c2cccc(Cl)c2)c2ccccc12
InChIKey: VKZQINCGMKVMLX-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 375.82, ALogP 4.63, HBA 4, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)c1nn(C(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: ITULETHJCQHMFB-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 375.82, ALogP 4.63, HBA 4, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)c1nn(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIKey: ZGZVMXAPGNVGRL-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.37, ALogP 3.89, HBA 6, HBD 1, PSA 107.13, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)c1nn(C(=O)c2cccc(F)c2)c2ccccc12
InChIKey: ZFSUULYXGFVPST-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.36, ALogP 4.12, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1nn(C(=O)c2ccc(F)cc2)c2ccccc12
InChIKey: DQULTJAUCUDJJA-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.36, ALogP 4.12, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): COc1cccc(C(=O)n2nc(C(=O)Nc3ccccc3)c3ccccc32)c1
InChIKey: MLQTZHQXIGJWGR-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.4, ALogP 3.99, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)n2nc(C(=O)Nc3ccccc3)c3ccccc32)cc1
InChIKey: VVYCUNOXMFOKCR-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 366.38, ALogP 3.85, HBA 5, HBD 1, PSA 87.78, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1nn(C(=O)c2ccsc2)c2ccccc12
InChIKey: VTKQFOMTLDUSSM-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 347.4, ALogP 4.04, HBA 5, HBD 1, PSA 63.99, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1nn(C(=O)c2ccc3c(c2)OCO3)c2ccccc12
InChIKey: YDIRCKIYRSSNMI-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 385.38, ALogP 3.71, HBA 6, HBD 1, PSA 82.45, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)c1nn(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: OMTRCXSOMSGPMY-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.43, ALogP 5.13, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): Nc1cccc(C(=O)n2nc(C(=O)Nc3ccccc3)c3ccccc32)c1
InChIKey: UGDNEKLTLAVRFN-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.39, ALogP 3.56, HBA 5, HBD 2, PSA 90.01, QED 0.55
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: BPWGONQSHXYWNZ-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.31, ALogP 2.9, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccccc2C)c2ccccc12
InChIKey: SWHUMJQPKOJQJS-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 308.34, ALogP 3.21, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccccc12
InChIKey: BFXKVILQLORGGZ-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 308.34, ALogP 3.21, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: WCNYPCLXORJHQM-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 308.34, ALogP 3.21, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(Cl)c2)c2ccccc12
InChIKey: NWMGGTNAFQKOLP-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.76, ALogP 3.55, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: BIZYXBMSPGMZAS-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 328.76, ALogP 3.55, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(F)c2)c2ccccc12
InChIKey: RUHNRRUVLSNTIX-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.3, ALogP 3.04, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccc(F)cc2)c2ccccc12
InChIKey: OWZJKIDFTAVZEF-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 312.3, ALogP 3.04, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccccc12
InChIKey: VXWPSSSJFRCHBI-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.34, ALogP 2.91, HBA 6, HBD 0, PSA 70.42, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccc(C#N)cc2)c2ccccc12
InChIKey: ZAOXIPNKFOQWFZ-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 319.32, ALogP 2.77, HBA 6, HBD 0, PSA 84.98, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccsc2)c2ccccc12
InChIKey: OTCHEEHVDZYGKM-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 300.34, ALogP 2.96, HBA 6, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccc3c(c2)OCO3)c2ccccc12
InChIKey: PRRTYWYTPRBGES-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.32, ALogP 2.63, HBA 7, HBD 0, PSA 79.65, QED 0.68
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12
InChIKey: OUUNIHBXOBBSQY-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.33, ALogP 2.48, HBA 6, HBD 1, PSA 87.21, QED 0.59
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: XZZBNNQOCGAOGE-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 280.28, ALogP 2.51, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccccc12
InChIKey: JZSOCPVJALRMLO-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 294.31, ALogP 2.82, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccccc12
InChIKey: HJRAEBNKNHLKBC-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 310.31, ALogP 2.52, HBA 6, HBD 0, PSA 70.42, QED 0.7
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccsc2)c2ccccc12
InChIKey: YLKJXHVLRWAFLW-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 286.31, ALogP 2.57, HBA 6, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CCCOC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: IYLKKSKLYOILNP-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.34, ALogP 3.29, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccccc12
InChIKey: UIZMDHDCVILVBH-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 322.36, ALogP 3.6, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCCOC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccccc12
InChIKey: GDUGBOBPQFNLOE-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.36, ALogP 3.3, HBA 6, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): CCCOC(=O)c1nn(C(=O)c2ccsc2)c2ccccc12
InChIKey: ZZZYFYOJEILVNN-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 314.37, ALogP 3.35, HBA 6, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCCOC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12
InChIKey: QKQBPPYPMKFWCM-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.35, ALogP 2.87, HBA 6, HBD 1, PSA 87.21, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: TUVRJMZAVSFWPS-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 308.34, ALogP 3.29, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)n2nc(C(=O)OC(C)C)c3ccccc32)c1
InChIKey: MOXFASJZIQASHF-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 322.36, ALogP 3.6, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): COc1cccc(C(=O)n2nc(C(=O)OC(C)C)c3ccccc32)c1
InChIKey: TXZCBWAYJDYCAO-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 338.36, ALogP 3.3, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): CC(C)OC(=O)c1nn(C(=O)c2ccsc2)c2ccccc12
InChIKey: VONSUXJHJHRFEQ-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.37, ALogP 3.35, HBA 6, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CC(C)OC(=O)c1nn(C(=O)c2cccc(N)c2)c2ccccc12
InChIKey: LXJKRLCPLRSQMZ-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 323.35, ALogP 2.87, HBA 6, HBD 1, PSA 87.21, QED 0.59
Compound (SMILES): O=C(OCC(F)(F)F)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: VRSNFZZDYDJHIZ-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.28, ALogP 3.44, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)n2nc(C(=O)OCC(F)(F)F)c3ccccc32)c1
InChIKey: LDBDVPKKZZLKRF-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 362.31, ALogP 3.75, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): COc1cccc(C(=O)n2nc(C(=O)OCC(F)(F)F)c3ccccc32)c1
InChIKey: BPNSXRJQOQZUBV-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.31, ALogP 3.45, HBA 6, HBD 0, PSA 70.42, QED 0.65
Compound (SMILES): O=C(OCC(F)(F)F)c1nn(C(=O)c2ccsc2)c2ccccc12
InChIKey: OVUCWELEQUREKO-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.31, ALogP 3.51, HBA 6, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): Nc1cccc(C(=O)n2nc(C(=O)OCC(F)(F)F)c3ccccc32)c1
InChIKey: KVRJZYJXDLQRAB-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.3, ALogP 3.03, HBA 6, HBD 1, PSA 87.21, QED 0.57
Compound (SMILES): CCOC(=O)c1nn(C(C)=O)c2ccccc12
InChIKey: HYVDXPLKDUDCTI-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 232.24, ALogP 1.87, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CCOC(=O)c1nn(C(=O)CC)c2ccccc12
InChIKey: ABEHZLCDNBUVNB-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.27, ALogP 2.26, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): CCCC(=O)n1nc(C(=O)OCC)c2ccccc21
InChIKey: BEBRMDOKWTVVIE-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 260.29, ALogP 2.65, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): CCOC(=O)c1nn(C(=O)C2CCCC2)c2ccccc12
InChIKey: QCENRDYGPXGTGV-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 286.33, ALogP 3.04, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): Cc1cccc(C(=O)n2nc(C)c3ccccc32)c1
InChIKey: UPWSBJPSKNOFQW-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 250.3, ALogP 3.34, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)n2ncc3ccccc32)c1
InChIKey: DYPMUKMLCOBIHP-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 3.03, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CC(SC(=O)c1cccs1)C(=O)NC1CCSC1=O
InChIKey: MKTVMEMIKNBVHI-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-methyl-coumarin as substrate measured every 30 secs for 10 mins by fluorescence microplate reader
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.44, ALogP 2.16, HBA 6, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: JIULGMLVCCXVLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 18 hrs by dual-luciferase assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 450.61, ALogP 4.46, HBA 7, HBD 1, PSA 85.36, QED 0.48
Compound (SMILES): CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: YCXCACWPVAVBCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 18 hrs by dual-luciferase assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441, ALogP 4.72, HBA 6, HBD 1, PSA 76.13, QED 0.54
Compound (SMILES): CC(C)C(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: CNCBRXVUTZRPQU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 18 hrs by dual-luciferase assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441, ALogP 4.57, HBA 6, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): CCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: VXSIFSMRYRVXND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 18 hrs by dual-luciferase assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.03, ALogP 5.11, HBA 6, HBD 1, PSA 76.13, QED 0.48
Compound (SMILES): CCCCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: ZUXZKZCYIPMAJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 after 18 hrs by dual-luciferase activity based transactivation assay
Measurement: EC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 483.08, ALogP 5.89, HBA 6, HBD 1, PSA 76.13, QED 0.29
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
InChIKey: HQBQTZGFLQRGDX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at PPARalpha ligand binding domain expressed in HEK293 cells co-expressing GAL4 assessed as inhibition of GW7647-induced transactivation activity after 18 hrs by dual-luciferase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 475.02, ALogP 5.29, HBA 6, HBD 1, PSA 76.13, QED 0.38
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(CN6CCCCC6)ccc5[nH]4)c3c2)c1C
InChIKey: SGXIGTTYSNPNKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 479.63, ALogP 5.57, HBA 5, HBD 3, PSA 85.52, QED 0.28
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(C)c(C)cc5[nH]4)c3c2)c1C
InChIKey: XUMNCOMGJUUQAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.53, ALogP 5.2, HBA 4, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(C)ccc5[nH]4)c3c2)c1C
InChIKey: VLCFHUZWKUYYTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.5, ALogP 4.89, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C
InChIKey: AWWXCJOYTYVQJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.47, ALogP 4.59, HBA 4, HBD 3, PSA 82.28, QED 0.42
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(Br)ccc5[nH]4)c3c2)c1C
InChIKey: ISYZKTPMMNBGNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 461.37, ALogP 5.35, HBA 4, HBD 3, PSA 82.28, QED 0.33
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(Cl)c(C)cc5[nH]4)c3c2)c1C
InChIKey: XYGBLOQEDZWSKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 1734 nM (pChEMBL 5.760000228881836)
Descriptors: MW 430.94, ALogP 5.55, HBA 4, HBD 3, PSA 82.28, QED 0.34
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(C(C)(C)C)ccc5[nH]4)c3c2)c1C
InChIKey: BTZKLNXUUNMKEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.58, ALogP 5.88, HBA 4, HBD 3, PSA 82.28, QED 0.32
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(COC(C)C)ccc5[nH]4)c3c2)c1C
InChIKey: FJZYXSTZHLDYPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 454.58, ALogP 5.51, HBA 5, HBD 3, PSA 91.51, QED 0.29
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(C#N)ccc5[nH]4)c3c2)c1C
InChIKey: KGILHOPSCRWSDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 2669 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.48, ALogP 4.46, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(C#N)c(F)cc5[nH]4)c3c2)c1C
InChIKey: VMXVIAYHZITKSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 4943 nM (pChEMBL 5.309999942779541)
Descriptors: MW 425.47, ALogP 4.6, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(F)c(F)ccc5[nH]4)c3c2)c1C
InChIKey: RZMRDMPHQSCREP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 20690 nM (pChEMBL 4.679999828338623)
Descriptors: MW 418.45, ALogP 4.86, HBA 4, HBD 3, PSA 82.28, QED 0.38
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(F)c(F)cc5[nH]4)c3c2)c1C
InChIKey: AEXIXPZEPSQETP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 21395 nM (pChEMBL 4.670000076293945)
Descriptors: MW 418.45, ALogP 4.86, HBA 4, HBD 3, PSA 82.28, QED 0.38
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(Cl)c(Cl)ccc5[nH]4)c3c2)c1C
InChIKey: VAYNZFGWWZICEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 451.36, ALogP 5.89, HBA 4, HBD 3, PSA 82.28, QED 0.31
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc[nH]4)c3c2)c1C
InChIKey: PSLNWDZYCFEKFB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.41, ALogP 3.43, HBA 4, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nnn[nH]4)c3c2)c1C
InChIKey: IRNFQAHNLXMCMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.39, ALogP 2.22, HBA 6, HBD 3, PSA 108.06, QED 0.52
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CCCC5)c3c2)c1C
InChIKey: SOTKENVBRTXUTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 386.5, ALogP 4.31, HBA 4, HBD 3, PSA 82.28, QED 0.48
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cnccc5[nH]4)c3c2)c1C
InChIKey: SHJQLCLMBZAYPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.46, ALogP 3.98, HBA 5, HBD 3, PSA 95.17, QED 0.43
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(CC(C)C)c(C)[nH]4)c3c2)c1C
InChIKey: RRAZKTAMGLLIPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 402.55, ALogP 4.94, HBA 4, HBD 3, PSA 82.28, QED 0.41
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(-c5ccccc5)c(C)[nH]4)c3c2)c1C
InChIKey: WJTKTXSOYVLLTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.54, ALogP 5.41, HBA 4, HBD 3, PSA 82.28, QED 0.34
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(-c5cccc(F)c5)c[nH]4)c3c2)c1C
InChIKey: MBYFNXKFMGMIKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 426.5, ALogP 5.24, HBA 4, HBD 3, PSA 82.28, QED 0.35
Compound (SMILES): Cc1c(CNCCO)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
InChIKey: QJZIBKKHTMXJGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 398.47, ALogP 3.56, HBA 5, HBD 4, PSA 102.51, QED 0.33
Compound (SMILES): Cc1c(CNCC(C)C)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
InChIKey: RNBQBVQIVKXCDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.53, ALogP 5.22, HBA 4, HBD 3, PSA 82.28, QED 0.36
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1Cl
InChIKey: GCWOSFZYVIQUOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.89, ALogP 4.93, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): CNc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C
InChIKey: COUUETHIVNJXIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.42, ALogP 4.52, HBA 4, HBD 3, PSA 82.28, QED 0.44
Compound (SMILES): Cc1c(C(N)=O)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
InChIKey: NFALFQYJXAGULR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.4, ALogP 3.58, HBA 4, HBD 3, PSA 113.34, QED 0.45