Compound Detail

CHEMBL1400446

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NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1400446
Phase	Preclinical
Structure Type	MOL
InChI Key	HLKLMDNHTFDHQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

281.2

MW (Da)

1.60

ALogP

HBA

HBD

128.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.62	5.11	2380.0	3
No relevant target CHEMBL2362975	IC50	4.73	4.73	18796.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2380.0	nM	5.62	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod...	-
Unchecked	IC50	=	10700.0	nM	4.97	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod...	-
Unchecked	IC50	=	18320.0	nM	4.74	PubChem BioAssay. Absorbance-based bacterial cell-based high throughput dose res...	-
No relevant target	IC50	=	18796.0	nM	4.73	PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-...	-

PubMed	DOI	Target Context	# Activities
21075637	10.1016/j.bmc.2010.10.036	Staphylococcus aureus	4
21075637	10.1016/j.bmc.2010.10.036	Stenotrophomonas maltophilia	1
21075637	10.1016/j.bmc.2010.10.036	Serratia marcescens	1
21075637	10.1016/j.bmc.2010.10.036	Mycolicibacterium smegmatis	1
21075637	10.1016/j.bmc.2010.10.036	Bacillus subtilis	1
21075637	10.1016/j.bmc.2010.10.036	Escherichia coli	1
21075637	10.1016/j.bmc.2010.10.036	Pseudomonas aeruginosa	1
21075637	10.1016/j.bmc.2010.10.036	Acinetobacter baumannii	1

Data from ChEMBL 36 via Core Engine