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Compound Detail

CHEMBL203232

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CC(C)N(CCCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203232
Phase Preclinical
Structure Type MOL
InChI Key OHSPIHZPWUOREA-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
3.85
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.70
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 C22H28N2O2
MW 352.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.47

Activity Summary

Ki 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL4062
 Ki 5.94 5.94 1160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit Ki = 1160.0 nM 5.94 Inhibition of mu calpain in porcine erythrocyte 16412635

Literature References

PubMed DOI Target Context # Activities
16412635 10.1016/j.bmcl.2005.12.068 Calpain-1 catalytic subunit 1

Data from ChEMBL 36 via Core Engine