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Compound Detail

CHEMBL418738

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CC(C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CC(O)CC1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418738
Phase Preclinical
Structure Type MOL
InChI Key RPXARBHABPCWRJ-CKUJCDMFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
0.71
ALogP
5
HBA
4
HBD
106.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2O5S
MW 394.49
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.02

Activity Summary

IC50 2 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL3768
 IC50 7.2 7.2 63.0 1
Angiotensin-converting enzyme
CHEMBL2625
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin IC50 = 63.0 nM 7.2 Inhibitory activity was tested against neutral endopeptidase 8632427
Angiotensin-converting enzyme IC50 = 100.0 nM 7.0 Inhibitory activity against angiotensin I converting enzyme 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