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Compound Detail

CHEMBL4127930

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COc1cc(OC)c2c(c1C(C)=O)OC(C)(C)C(O)C2Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127930
Phase Preclinical
Structure Type MOL
InChI Key ALUMFQDCLSGUTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.2
MW (Da)
2.87
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19BrO5
MW 359.22
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.42

Activity Summary

IC50 1 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase
CHEMBL3038482
 IC50 8.73 8.73 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase IC50 = 1.86 nM 8.73 Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxati... 29803359

Literature References

PubMed DOI Target Context # Activities
29803359 10.1016/j.bmc.2018.05.016 DNA gyrase 2

Data from ChEMBL 36 via Core Engine