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Compound Detail

CHEMBL312431

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C[C@H](NC(C(=O)O)C1CCCN1C(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312431
Phase Preclinical
Structure Type MOL
InChI Key VIHKIBSMMVVAFW-PXZKZTPFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
0.80
ALogP
5
HBA
3
HBD
127.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N3O6
MW 417.46
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 2.884 nM 8.54 Inhibitory activity against angiotensin converting enzyme (ACE) 8360884

Literature References

PubMed DOI Target Context # Activities
8360884 10.1021/jm00068a017 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine