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Compound Detail

CHEMBL150600

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

Basic Information

ChEMBL ID CHEMBL150600
Phase Preclinical
Structure Type MOL
InChI Key QELXMQBAJZYDNB-DLBZAZTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.67
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N2O4
MW 348.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.24

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3891
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 4.0 nM 8.4 Inhibitory activity evaluated against recombinant human calpain 1 -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00063-2 Calpain-1 catalytic subunit 1

Data from ChEMBL 36 via Core Engine