Compound Detail

CHEMBL1431684

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Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1431684
Phase	Preclinical
Structure Type	MOL
InChI Key	FKJFPVNMXOYFQM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.2

MW (Da)

3.90

ALogP

HBA

HBD

78.0

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.73

EC50 1 meas. best 4.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.73	5.45	1876.0	3
HEK293 CHEMBL614818	IC50	5.46	5.44	3458.5	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.43	5.43	3676.0	1
HEK293 CHEMBL614818	EC50	4.75	4.75	17600.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	4.69	4.69	20600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1876.0	nM	5.73	PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening...	-
Unchecked	IC50	=	2150.0	nM	5.67	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
HEK293	IC50	=	3458.5	nM	5.46	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
Tyrosine-protein kinase JAK2	IC50	=	3676.0	nM	5.43	PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2...	-
HEK293	IC50	=	3772.0	nM	5.42	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Unchecked	IC50	=	11190.0	nM	4.95	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
HEK293	EC50	=	17600.0	nM	4.75	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Hexokinase HKDC1	IC50	=	20600.0	nM	4.69	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-

Data from ChEMBL 36 via Core Engine