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Compound Detail

CHEMBL4877862

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O=C(NO)c1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877862
Phase Preclinical
Structure Type MOL
InChI Key WWQGRJKCRKPKOX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.1
MW (Da)
3.52
ALogP
5
HBA
4
HBD
107.1
PSA (Ų)
0.35
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 C13H8Br2N4O3S
MW 460.11
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase
CHEMBL2094139
 IC50 7.05 7.05 89.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase IC50 = 89.0 nM 7.05 Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of... 33524686

Literature References

PubMed DOI Target Context # Activities
33524686 10.1016/j.ejmech.2021.113200 DNA gyrase 2
33524686 10.1016/j.ejmech.2021.113200 Unchecked 2

Data from ChEMBL 36 via Core Engine