Compound Detail

CHEMBL1427926

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COc1ccc(CC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1427926
Phase	Preclinical
Structure Type	MOL
InChI Key	VPRQINYOEFXPHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

2.62

ALogP

HBA

HBD

76.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.71

IC50 1 meas. best 5.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 CHEMBL2095163	EC50	5.71	5.71	1935.0	1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 CHEMBL2095162	EC50	5.7	5.7	2003.0	1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 CHEMBL2095161	EC50	5.44	5.44	3653.0	1
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	5.03	5.03	9258.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2	EC50	=	1935.0	nM	5.71	PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as...	-
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1	EC50	=	2003.0	nM	5.7	PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as...	-
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3	EC50	=	3653.0	nM	5.44	PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as...	-
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	9258.0	nM	5.03	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-

Data from ChEMBL 36 via Core Engine