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Compound Detail

CHEMBL3640098

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CC[C@@H](CC(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3640098
Phase Preclinical
Structure Type MOL
InChI Key AECRQJJIEFJLKA-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.26
ALogP
8
HBA
1
HBD
107.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O4S
MW 438.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chymase
CHEMBL4068
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chymase IC50 = 17.0 nM 7.77 In Vitro Assay: In vitro inhibition assay of Chymase. -

Data from ChEMBL 36 via Core Engine