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Compound Detail

CHEMBL78340

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CC(C)CCC(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78340
Phase Preclinical
Structure Type MOL
InChI Key AXVDQOXRBHQTCS-PRWSFJOGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
0.93
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.62
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 C15H26N2O5
MW 314.38
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness -0.04

Activity Summary

IC50 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 2.57 nM 8.59 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