Compound Detail

CHEMBL1419414

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O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc([N+](=O)[O-])o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1419414
Phase	Preclinical
Structure Type	MOL
InChI Key	KCSCYIVJVSRGFZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.3

MW (Da)

3.64

ALogP

HBA

HBD

124.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.38

EC50 1 meas. best 6.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.09	6.09	820.0	1
HEK293 CHEMBL614818	IC50	4.38	4.38	41550.0	1
Jurkat CHEMBL397	IC50	4.26	4.26	55500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	820.0	nM	6.09	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
HEK293	IC50	=	41550.0	nM	4.38	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a...	-
Jurkat	IC50	=	55500.0	nM	4.26	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a...	-

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