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Compound Detail

CHEMBL413771

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

Basic Information

ChEMBL ID CHEMBL413771
Phase Preclinical
Structure Type MOL
InChI Key SSNRAJBRLGBRNJ-PMACEKPBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
3.17
ALogP
5
HBA
3
HBD
130.2
PSA (Ų)
0.29
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 C22H35N2O6P
MW 454.50
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.22

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 110.0 nM 6.96 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 Angiotensin-converting enzyme 1
3336020 10.1021/jm00396a033 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine