Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL314215

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC[C@H](C)C(S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314215
Phase Preclinical
Structure Type MOL
InChI Key CNBLRHGKXWVHOC-WUWAHRIXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
2.26
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.64
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 C19H26N2O4S
MW 378.49
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.28

Activity Summary

IC50 2 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL2625
 IC50 8.43 8.43 3.7 1
Neprilysin
CHEMBL3768
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 3.7 nM 8.43 In vitro inhibition of rat angiotensin I converting enzyme 8691458
Neprilysin IC50 = 50.0 nM 7.3 In vitro inhibition of neutral endopeptidase 8691458

Literature References

PubMed DOI Target Context # Activities
8691458 10.1021/jm950783c Neprilysin 1
8691458 10.1021/jm950783c Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine