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Compound Detail

CHEMBL339000

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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339000
Phase Preclinical
Structure Type MOL
InChI Key BYUMFTKUIXAFNT-SFTDATJTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.25
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O4
MW 396.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.08

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain 1
CHEMBL2111357
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain 1 IC50 = 100.0 nM 7.0 Inhibition of Calpain 1 by [3H]acetyl-casein assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00042-R Calpain 1 1

Data from ChEMBL 36 via Core Engine