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

CHEMBL410980

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
C[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N1CCCC1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410980
Phase Preclinical
Structure Type MOL
InChI Key HYYWWTBQBYRRBU-JDLVMGNASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
1.50
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 C18H24N2O4S
MW 364.47
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL2625
 IC50 9.46 9.46 0.3 1
Neprilysin
CHEMBL3768
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 0.35 nM 9.46 Inhibitory activity against angiotensin I converting enzyme 8632427
Neprilysin IC50 = 20.0 nM 7.7 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