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

CHEMBL4075187

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(CC(=O)C(S)c1ccccc1)Cc1ccc(Br)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075187
Phase Preclinical
Structure Type MOL
InChI Key KIZOEXOTWHGYPM-ISWZSGDOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
3.83
ALogP
4
HBA
3
HBD
83.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22BrNO4S
MW 464.38
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.15

Activity Summary

Ki 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL1944
 Ki 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin Ki = 22.0 nM 7.66 Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrat... 28676269

Literature References

PubMed DOI Target Context # Activities
28676269 10.1016/j.bmcl.2017.06.050 Unchecked 4
28676269 10.1016/j.bmcl.2017.06.050 Neprilysin 1

Data from ChEMBL 36 via Core Engine