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Compound Detail

CHEMBL109178

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CC(OP(=O)(O)C(CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109178
Phase Preclinical
Structure Type MOL
InChI Key MEDACFPWUJRLOU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
3.04
ALogP
5
HBA
3
HBD
133.2
PSA (Ų)
0.44
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 C24H29N2O7P
MW 488.48
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 39.81 nM 7.4 Inhibition of angiotensin I converting enzyme in silico 9379435

Literature References

PubMed DOI Target Context # Activities
9379435 10.1021/jm970211n Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine