Compound Detail

CHEMBL4851285

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Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4851285
Phase	Preclinical
Structure Type	MOL
InChI Key	NOFFJHQFGONLBN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.7

MW (Da)

4.30

ALogP

HBA

HBD

95.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA gyrase CHEMBL3038482	IC50	7.62	7.62	24.0	1
Unchecked CHEMBL612545	IC50	7.21	6.935	61.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA gyrase	IC50	=	24.0	nM	7.62	Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation ...	33524686
Unchecked	IC50	=	61.0	nM	7.21	Inhibition of Staphylococcus aureus topoisomerase assessed as reduction in relax...	33524686
Unchecked	IC50	=	220.0	nM	6.66	Inhibition of Escherichia coli topoisomerase assessed as reduction in relaxation...	33524686

PubMed	DOI	Target Context	# Activities
33524686	10.1016/j.ejmech.2021.113200	DNA gyrase	2
33524686	10.1016/j.ejmech.2021.113200	Unchecked	2
33524686	10.1016/j.ejmech.2021.113200	Staphylococcus aureus	2
33524686	10.1016/j.ejmech.2021.113200	Enterococcus faecalis	1
33524686	10.1016/j.ejmech.2021.113200	Acinetobacter baumannii	1
33524686	10.1016/j.ejmech.2021.113200	Pseudomonas aeruginosa	1
33524686	10.1016/j.ejmech.2021.113200	Klebsiella pneumoniae	1
33524686	10.1016/j.ejmech.2021.113200	Escherichia coli	1

Data from ChEMBL 36 via Core Engine