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Compound Detail

CHEMBL19951

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C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1C(C(=O)O)CC2CCCCC21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19951
Phase Preclinical
Structure Type MOL
InChI Key WNGJQAMRMPASQK-JGWWNCMTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.28
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N2O4S
MW 404.53
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.02

Activity Summary

IC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL2625
 IC50 9.4 9.4 0.4 1
Neprilysin
CHEMBL3768
 IC50 8.28 8.28 5.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 0.4 nM 9.4 Inhibitory activity against angiotensin I converting enzyme 8632427
Neprilysin IC50 = 5.3 nM 8.28 Inhibitory activity was tested against neutral endopeptidase 8632427

Literature References

PubMed DOI Target Context # Activities
8632427 10.1021/jm950590p Neprilysin 1
8632427 10.1021/jm950590p Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine