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Compound Detail

CHEMBL4089776

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

Basic Information

ChEMBL ID CHEMBL4089776
Phase Preclinical
Structure Type MOL
InChI Key NOGPNNGJBSOKRD-MKQDKFQKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
3.50
ALogP
4
HBA
3
HBD
83.5
PSA (Ų)
0.48
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 C19H26BrNO4S
MW 444.39
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.04

Activity Summary

Ki 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL1944
 Ki 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin Ki = 7.0 nM 8.15 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