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Compound Detail

CHEMBL1447492

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Cc1ccc(CNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1447492
Phase Preclinical
Structure Type MOL
InChI Key VBLWFMUMTDKCPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.48
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.63
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 C22H23N3O3S
MW 409.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 5.93 5.93 1186.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-2 catalytic subunit IC50 = 1186.18 nM 5.93 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -

Data from ChEMBL 36 via Core Engine