Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL277191

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277191
Phase Preclinical
Structure Type MOL
InChI Key GOKJSEZDCPHHHR-KRWDZBQOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.66
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO5
MW 355.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.28

Activity Summary

Ki 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chymotrypsinogen A
CHEMBL3314
 Ki 6.89 6.89 130.0 1
Unchecked
CHEMBL612545
 Ki 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chymotrypsinogen A Ki = 130.0 nM 6.89 Inhibition of alpha-chymotrypsin 2296008
Unchecked Ki = 92000.0 nM 4.04 Inhibition of Calpain 2296008

Literature References

PubMed DOI Target Context # Activities
2296008 10.1021/jm00163a002 Unchecked 1
2296008 10.1021/jm00163a002 Chymotrypsinogen A 1

Data from ChEMBL 36 via Core Engine