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Compound Detail

CHEMBL489721

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CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c(=O)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489721
Phase Preclinical
Structure Type MOL
InChI Key RRVIHQHSDNLSLH-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
0.34
ALogP
4
HBA
3
HBD
108.1
PSA (Ų)
0.66
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 C18H19N3O4
MW 341.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3891
 IC50 4.04 4.04 91420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 91420.0 nM 4.04 Inhibition of human erythrocytes mu-calpain by spectrofluorimeter 18396356

Literature References

PubMed DOI Target Context # Activities
18396356 10.1016/j.ejmech.2008.02.023 Calpain-1 catalytic subunit 1

Data from ChEMBL 36 via Core Engine