Compound Detail

CHEMBL1333449

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O=C(c1ccc(Br)cc1)c1cc([N+](=O)[O-])ccc1N1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1333449
Phase	Preclinical
Structure Type	MOL
InChI Key	KGXPAEXNOWUTLY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.2

MW (Da)

4.58

ALogP

HBA

HBD

63.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 6.33

IC50 1 meas. best 4.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	6.33	6.1467	464.0	3
Unchecked CHEMBL612545	EC50	6.21	6.0625	623.0	4
Unchecked CHEMBL612545	IC50	4.61	4.61	24500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	464.0	nM	6.33	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	623.0	nM	6.21	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	694.0	nM	6.16	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	697.0	nM	6.16	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	892.0	nM	6.05	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
BJ	EC50	=	1119.0	nM	5.95	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	EC50	=	1486.0	nM	5.83	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
Unchecked	IC50	=	24500.0	nM	4.61	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-

Data from ChEMBL 36 via Core Engine