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Compound Detail

CHEMBL343191

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CCC[C@@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343191
Phase Preclinical
Structure Type MOL
InChI Key IPIKNZJLIRMPFR-IKGGRYGDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.28
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N2O4S
MW 392.52
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.18

Activity Summary

IC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 7.85 7.85 14.0 1
Neprilysin
CHEMBL3369
 IC50 6.33 6.33 466.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 14.0 nM 7.85 In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung... 8558518
Neprilysin IC50 = 466.0 nM 6.33 In vitro inhibition of purified rat kidney Neutral endopeptidase. 8558518

Literature References

PubMed DOI Target Context # Activities
8558518 10.1021/jm950677a Neprilysin 1
8558518 10.1021/jm950677a Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine