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Compound Detail

CHEMBL1393609

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O=C1CC2C(=O)NCCN2C(NC(=O)c2ccc(Cl)cc2)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1393609
Phase Preclinical
Structure Type MOL
InChI Key CTYXHTRYLBPKAZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

320.7
MW (Da)
0.16
ALogP
4
HBA
2
HBD
90.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13ClN4O3
MW 320.74
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 6.03 6.03 930.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-2 catalytic subunit IC50 = 930.68 nM 6.03 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -

Data from ChEMBL 36 via Core Engine