Compound Detail

CHEMBL1568646

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CCOC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1568646
Phase	Preclinical
Structure Type	MOL
InChI Key	BZAYIUFCXAOJMR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.4

MW (Da)

3.69

ALogP

HBA

HBD

114.2

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.77

IC50 3 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.77	5.5125	171.0	4
H4 CHEMBL1075452	EC50	6.61	6.61	246.0	1
HEK293 CHEMBL614818	IC50	5.68	5.2867	2067.5	3
HEK293 CHEMBL614818	EC50	4.97	4.97	10600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	171.0	nM	6.77	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti...	-
H4	EC50	=	246.0	nM	6.61	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-
Unchecked	EC50	=	1181.0	nM	5.93	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-
HEK293	IC50	=	2067.5	nM	5.68	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
HEK293	IC50	=	5143.0	nM	5.29	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Unchecked	EC50	=	6510.0	nM	5.19	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
HEK293	EC50	=	10600.0	nM	4.97	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	IC50	=	12812.27	nM	4.89	PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co...	-
Unchecked	EC50	=	70027.0	nM	4.16	PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ...	-

Data from ChEMBL 36 via Core Engine