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Compound Detail

CHEMBL4535288

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CC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4535288
Phase Preclinical
Structure Type MOL
InChI Key FSTNHYLFSWGVPT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
2.23
ALogP
4
HBA
4
HBD
90.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N3O3S
MW 329.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-alanine--D-alanine ligase
CHEMBL4523951
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-alanine--D-alanine ligase IC50 = 370.0 nM 6.43 Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed ... 30300845

Literature References

PubMed DOI Target Context # Activities
30300845 10.1016/j.ejmech.2018.09.067 Staphylococcus aureus 6
30300845 10.1016/j.ejmech.2018.09.067 Enterococcus faecalis 4
30300845 10.1016/j.ejmech.2018.09.067 D-alanine--D-alanine ligase 2

Data from ChEMBL 36 via Core Engine