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Compound Detail

CHEMBL331322

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CCCCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331322
Phase Preclinical
Structure Type MOL
InChI Key IZOVMLGFODKHHH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

503.7
MW (Da)
4.66
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H45N3O5
MW 503.68
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness -0.20

Activity Summary

Ki 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain 1
CHEMBL2111357
 Ki 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain 1 Ki = 120.0 nM 6.92 Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. 8230139

Literature References

PubMed DOI Target Context # Activities
8230139 10.1021/jm00074a031 Calpain 1 1
8230139 10.1021/jm00074a031 Cathepsin B 1

Data from ChEMBL 36 via Core Engine