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Compound Detail

CHEMBL280377

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Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280377
Phase Preclinical
Structure Type MOL
InChI Key XDTTYVCUSUPDCP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
2.66
ALogP
6
HBA
2
HBD
107.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21F3N4O3
MW 458.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

Ki 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chymase
CHEMBL4068
 Ki 7.3 7.3 50.6 1
Chymotrypsin-C
CHEMBL2386
 Ki 6.34 6.34 455.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chymase Ki = 50.6 nM 7.3 In vitro inhibitory activity was determined against human heart chymase 11312928
Chymotrypsin-C Ki = 455.0 nM 6.34 In vitro inhibitory activity was determined against bovine pancreas chymotrypsin 11312928

Literature References

PubMed DOI Target Context # Activities
11312928 10.1021/jm000497n Chymase 1
11312928 10.1021/jm000497n Chymotrypsin-C 1
11312928 10.1021/jm000497n Unchecked 1

Data from ChEMBL 36 via Core Engine