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Compound Detail

CHEMBL58042

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COc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58042
Phase Preclinical
Structure Type MOL
InChI Key CMPAGYDKASJORH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
2.11
ALogP
6
HBA
3
HBD
125.4
PSA (Ų)
0.48
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 C25H30N2O7
MW 470.52
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.03

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 3.0 nM 8.52 Inhibition of guinea pig angiotensin I converting enzyme 3020249

Literature References

PubMed DOI Target Context # Activities
3020249 10.1021/jm00160a026 Rattus norvegicus 8
3020249 10.1021/jm00160a026 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine