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Compound Detail

CHEMBL3640099

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

Basic Information

ChEMBL ID CHEMBL3640099
Phase Preclinical
Structure Type MOL
InChI Key QSFPGQUBXBUGBQ-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.87
ALogP
8
HBA
1
HBD
107.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O4S
MW 424.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chymase
CHEMBL4068
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chymase IC50 = 7.0 nM 8.15 In Vitro Assay: In vitro inhibition assay of Chymase. -

Data from ChEMBL 36 via Core Engine