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Compound Detail

CHEMBL517071

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Cc1cccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)cc3O)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517071
Phase Preclinical
Structure Type MOL
InChI Key NEHKATQOBITEPB-KEBDBYFISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
2.20
ALogP
8
HBA
4
HBD
136.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N5O4S
MW 411.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.94

Activity Summary

IC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.33 4.33 46300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 46300.0 nM 4.33 Inhibition of Staphylococcus aureus MetRS assessed as decrease in [32S]methionin... 18590962

Literature References

PubMed DOI Target Context # Activities
18590962 10.1016/j.bmcl.2008.06.032 Unchecked 2

Data from ChEMBL 36 via Core Engine