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Compound Detail

CHEMBL41336

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CC(C)C[C@H](CC(=O)CCCCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41336
Phase Preclinical
Structure Type MOL
InChI Key MGJBWHOMCZJWHQ-YADHBBJMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.6
MW (Da)
4.75
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H37NO3
MW 387.56
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.75

Activity Summary

IC50 1 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3891
 IC50 6.86 6.86 138.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 138.0 nM 6.86 Inhibitory activity of compound against recombinant human Calpain 1 -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(96)00286-7 Calpain-1 catalytic subunit 2

Data from ChEMBL 36 via Core Engine