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Compound Detail

CHEMBL378731

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CC(C)N(CCOCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378731
Phase Preclinical
Structure Type MOL
InChI Key YCWITRCBYBPYQM-NRFANRHFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.43
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.52
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 C22H28N2O3
MW 368.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.60

Activity Summary

Ki 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL4062
 Ki 6.64 6.64 230.0 1
Cathepsin B
CHEMBL4072
 Ki 4.66 4.66 22100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit Ki = 230.0 nM 6.64 Inhibition of mu calpain in porcine erythrocyte 16412635
Cathepsin B Ki = 22100.0 nM 4.66 Inhibition of cathepsin B from human brain 16412635

Literature References

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

Data from ChEMBL 36 via Core Engine