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Compound Detail

CHEMBL4086067

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O=C(CC(Cc1ccc(Br)cc1)C(=O)O)C(S)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086067
Phase Preclinical
Structure Type MOL
InChI Key AWBTUFLIBNAAFC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

407.3
MW (Da)
4.19
ALogP
3
HBA
2
HBD
54.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19BrO3S
MW 407.33
Aromatic Rings 2
Heavy Atoms 24

Activity Summary

Ki 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL1944
 Ki 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin Ki = 50.0 nM 7.3 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