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Compound Detail

CHEMBL4064153

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C[C@H](NC(=O)C(CC(=O)C(S)Cc1ccccc1)Cc1ccc(Br)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064153
Phase Preclinical
Structure Type MOL
InChI Key LOVBLAKNZYVVPQ-JTOQLSFASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.4
MW (Da)
3.70
ALogP
4
HBA
3
HBD
83.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24BrNO4S
MW 478.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.13

Activity Summary

Ki 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL1944
 Ki 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin Ki = 78.0 nM 7.11 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