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Compound Detail

CHEMBL108294

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CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108294
Phase Preclinical
Structure Type MOL
InChI Key MXDAOEAHZKUMCQ-PMCHYTPCSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

505.7
MW (Da)
4.94
ALogP
5
HBA
2
HBD
108.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39N3O4
MW 505.66
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.48

Activity Summary

IC50 13 meas. best 9.15
Ki 1 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chymotrypsin-like elastase family member 2A
CHEMBL2407
 IC50 9.15 8.3567 0.7 3
Chymotrypsinogen B
CHEMBL3063
 IC50 8.8 8.56 1.6 3
Chymotrypsinogen A
CHEMBL3314
 Ki 8.35 8.35 4.5 1
Cathepsin G
CHEMBL4071
 IC50 8.08 8.0467 8.4 3
Chymase
CHEMBL4068
 IC50 6.66 6.4867 220.0 3
Serine protease 1
CHEMBL3769
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chymotrypsin-like elastase family member 2A IC50 = 0.7 nM 9.15 Compound was tested by chromogenic assay for the inhibition of serine proteases ... 9925737
Chymotrypsinogen B IC50 = 1.6 nM 8.8 In vitro inhibition of bovine alpha chymotrypsin. 9925737
Chymotrypsinogen B IC50 = 2.6 nM 8.59 In vitro inhibition of bovine alpha chymotrypsin. 9925737
Chymotrypsinogen A Ki = 4.5 nM 8.35 Compound was evaluated for inactivation of bovine alpha-Chymotrypsin Kinetic con... 9925737
Chymotrypsinogen B IC50 = 5.1 nM 8.29 In vitro inhibition of bovine alpha chymotrypsin. 9925737
Cathepsin G IC50 = 8.4 nM 8.08 Compound was tested by chromogenic assay for the inhibition of serine proteases ... 9925737
Chymotrypsin-like elastase family member 2A IC50 = 8.6 nM 8.07 Compound was tested by chromogenic assay for the inhibition of serine proteases ... 9925737
Cathepsin G IC50 = 8.7 nM 8.06 Compound was tested by chromogenic assay for the inhibition of serine proteases ... 9925737
Cathepsin G IC50 = 10.0 nM 8.0 Compound was tested by chromogenic assay for the inhibition of serine proteases ... 9925737
Chymotrypsin-like elastase family member 2A IC50 = 14.0 nM 7.85 Compound was tested by chromogenic assay for the inhibition of serine proteases ... 9925737
Chymase IC50 = 220.0 nM 6.66 Compound was tested by chromogenic assay for the inhibition of human Serine prot... 9925737
Chymase IC50 = 360.0 nM 6.44 Compound was tested by chromogenic assay for the inhibition of human Serine prot... 9925737
Chymase IC50 = 440.0 nM 6.36 Compound was tested by chromogenic assay for the inhibition of human Serine prot... 9925737
Serine protease 1 IC50 = 540.0 nM 6.27 Compound was tested by chromogenic assay for the inhibition of serine proteases ... 9925737

Literature References

PubMed DOI Target Context # Activities
9925737 10.1021/jm980562h Chymotrypsinogen B 3
9925737 10.1021/jm980562h Chymase 3
9925737 10.1021/jm980562h Cathepsin G 3
9925737 10.1021/jm980562h Chymotrypsin-like elastase family member 2A 3
9925737 10.1021/jm980562h Chymotrypsinogen A 2
9925737 10.1021/jm980562h Serine protease 1 1
9925737 10.1021/jm980562h ADMET 1
9925737 10.1021/jm980562h Unchecked 1

Data from ChEMBL 36 via Core Engine