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Compound Detail

CHEMBL68112

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

Basic Information

ChEMBL ID CHEMBL68112
Phase Preclinical
Structure Type MOL
InChI Key PQTASOOMOSLPST-PMACEKPBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
2.57
ALogP
5
HBA
3
HBD
133.2
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 C22H33N2O7P
MW 468.49
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 42.0 nM 7.38 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