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Compound Detail

CHEMBL139981

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CC(C)(C)c1cc(NC(=O)Nc2cc(Cl)cc(Cl)c2)n(-c2ccc(Br)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139981
Phase Preclinical
Structure Type MOL
InChI Key XJACMFIRSGPRLA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.2
MW (Da)
6.88
ALogP
3
HBA
2
HBD
59.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19BrCl2N4O
MW 482.21
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.04

Activity Summary

IC50 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 6.88 6.88 132.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 132.0 nM 6.88 Concentration that inhibits 50% growth of methicillin resistant Staphylococcus a... 14643347

Literature References

PubMed DOI Target Context # Activities
14643347 10.1016/j.bmcl.2003.09.013 Staphylococcus aureus 2
14643347 10.1016/j.bmcl.2003.09.013 Mus musculus 2
14643347 10.1016/j.bmcl.2003.09.013 No relevant target 1

Data from ChEMBL 36 via Core Engine