Compound Detail

CHEMBL5402339

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Cc1[nH]c(C(=O)N(C)c2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5402339
Phase	Preclinical
Structure Type	MOL
InChI Key	CNQCIIFPXSJICL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.2

MW (Da)

4.21

ALogP

HBA

HBD

86.3

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.78	6.4767	165.0	3

Parameter	Value	Units	Species
Fu	0.0034	-	Homo sapiens
Fu	0.0143	-	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	165.0	nM	6.78	Inhibition of Acinetobacter baumannii 1419130 full length wildtype DNA topoisome...	36634346
Unchecked	IC50	=	345.0	nM	6.46	Inhibition of Pseudomonas aeruginosa PAO1 full length wildtype DNA topoisomerase...	36634346
Unchecked	IC50	=	651.0	nM	6.19	Inhibition of Escherichia coli topoisomerase IV assessed as reduction in decaten...	36634346

PubMed	DOI	Target Context	# Activities
36634346	10.1021/acs.jmedchem.2c01597	Unchecked	5
36634346	10.1021/acs.jmedchem.2c01597	Escherichia coli	2
36634346	10.1021/acs.jmedchem.2c01597	Acinetobacter baumannii	2
36634346	10.1021/acs.jmedchem.2c01597	Pseudomonas aeruginosa	2
36634346	10.1021/acs.jmedchem.2c01597	ADMET	2
36634346	10.1021/acs.jmedchem.2c01597	DNA gyrase subunit B	1
36634346	10.1021/acs.jmedchem.2c01597	No relevant target	1

Data from ChEMBL 36 via Core Engine