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Compound Detail

CHEMBL417408

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NCCCC[C@H](NP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417408
Phase Preclinical
Structure Type MOL
InChI Key PQURVZYNWRJZML-OALUTQOASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.36
ALogP
4
HBA
4
HBD
133.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34N3O5P
MW 439.49
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.16

Activity Summary

IC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 9.0 nM 8.05 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 2
3336020 10.1021/jm00396a033 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine