Compound Detail

CHEMBL1503392

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CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(N2CCOCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1503392
Phase	Preclinical
Structure Type	MOL
InChI Key	OTKPJORJFHKENB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.5

MW (Da)

4.30

ALogP

HBA

HBD

63.7

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.96

IC50 2 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.96	5.96	1098.0	1
Unchecked CHEMBL612545	EC50	5.76	5.07	1745.0	2
Melanocortin receptor 4 CHEMBL259	IC50	4.72	4.72	19035.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	IC50	4.32	4.32	47700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent molecular chaperone HSP82	EC50	=	1098.0	nM	5.96	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	1745.0	nM	5.76	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Melanocortin receptor 4	IC50	=	19035.0	nM	4.72	PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo...	-
Unchecked	EC50	=	41494.0	nM	4.38	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Protein-tyrosine kinase 2-beta	IC50	=	47700.0	nM	4.32	PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche...	-

Data from ChEMBL 36 via Core Engine