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

CHEMBL73985

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

Basic Information

ChEMBL ID CHEMBL73985
Phase Preclinical
Structure Type MOL
InChI Key ALIXZKUBHDEEGT-ZYFYDLNSSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
2.44
ALogP
6
HBA
5
HBD
154.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H41N3O7
MW 507.63
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 0.30

Activity Summary

IC50 1 meas. best 4.41
Ki 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pepsin A
CHEMBL2714
 Ki 10.4 10.4 0.0 1
Pepsin A
CHEMBL2714
 IC50 4.41 4.41 39400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pepsin A Ki = 0.0394 nM 10.4 Compound was measured for the apparent inhibition constant at pepsin 2067002
Pepsin A IC50 = 39400.0 nM 4.41 Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin. 2067002

Literature References

PubMed DOI Target Context # Activities
2067002 10.1021/jm00111a054 Pepsin A 2

Data from ChEMBL 36 via Core Engine