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Compound Detail

CHEMBL58480

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CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58480
Phase Preclinical
Structure Type MOL
InChI Key CUKQMSYVQGXHKG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
2.22
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.63
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 C22H24N2O5
MW 396.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.03

Activity Summary

IC50 1 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 3.1 nM 8.51 Inhibition of guinea pig angiotensin I converting enzyme 3020249

Literature References

PubMed DOI Target Context # Activities
3020249 10.1021/jm00160a026 Rattus norvegicus 2
3020249 10.1021/jm00160a026 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine