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Compound Detail

CHEMBL284135

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NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CSC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284135
Phase Preclinical
Structure Type MOL
InChI Key HBIRBOIOQFGUIS-ROUUACIJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
2.70
ALogP
6
HBA
3
HBD
130.2
PSA (Ų)
0.30
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 C20H31N2O6PS
MW 458.52
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.01

Activity Summary

IC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 7.04 7.04 91.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 91.0 nM 7.04 Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-h... 2329568

Literature References

PubMed DOI Target Context # Activities
2329568 10.1021/jm00167a028 Angiotensin-converting enzyme 3

Data from ChEMBL 36 via Core Engine