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Compound Detail

CHEMBL479953

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Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3ccccc3O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479953
Phase Preclinical
Structure Type MOL
InChI Key QKGKHTIYHLBJJD-KGENOOAVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
2.25
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O4S
MW 401.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.39 4.39 40800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40800.0 nM 4.39 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