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Compound Detail

CHEMBL67156

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CCCCCCCP(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67156
Phase Preclinical
Structure Type MOL
InChI Key BEWXRIREORMMSI-HOTGVXAUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.73
ALogP
5
HBA
3
HBD
130.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H35N2O6P
MW 406.46
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.34

Activity Summary

IC50 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 19.0 nM 7.72 In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippu... 3336020

Literature References

PubMed DOI Target Context # Activities
3336020 10.1021/jm00396a033 Rattus norvegicus 3
3336020 10.1021/jm00396a033 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine