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Compound Detail

CHEMBL254949

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CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c2ccccc2c(=O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254949
Phase Preclinical
Structure Type MOL
InChI Key MPKGRSUJFDIEAU-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
1.88
ALogP
4
HBA
3
HBD
108.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O4
MW 405.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3891
 IC50 4.4 4.4 40170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 40170.0 nM 4.4 Inhibition of human mu-calpain 18024028

Literature References

PubMed DOI Target Context # Activities
36827952 10.1016/j.ejmech.2023.115211 Leishmania donovani 2
18024028 10.1016/j.bmcl.2007.10.097 Calpain-1 catalytic subunit 1

Data from ChEMBL 36 via Core Engine