Compound Detail

CHEMBL5173312

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CCc1ccc(-c2nc3cc(NC(=O)c4cc(C#N)ccc4Cl)ccc3o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5173312
Phase	Preclinical
Structure Type	MOL
InChI Key	RJMOMHQUHNNXHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.9

MW (Da)

5.83

ALogP

HBA

HBD

78.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.07

EC50 1 meas. best 7.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	8.07	8.07	8.6	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	7.06	7.06	87.0	1
Unchecked CHEMBL612545	IC50	6.45	6.45	358.0	1

Parameter	Value	Units	Species
CL	13.33	mL.min-1.kg-1	Homo sapiens
CL	58.33	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor gamma	IC50	=	8.6	nM	8.07	Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as ...	36270630
Peroxisome proliferator-activated receptor gamma	EC50	=	87.0	nM	7.06	Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitme...	36270630
Unchecked	IC50	=	358.0	nM	6.45	Antiproliferative activity against human UM-UC-9 cells measured after 7 days by ...	36270630

PubMed	DOI	Target Context	# Activities
36270630	10.1021/acs.jmedchem.2c01379	Peroxisome proliferator-activated receptor gamma	5
36270630	10.1021/acs.jmedchem.2c01379	ADMET	4
36270630	10.1021/acs.jmedchem.2c01379	Unchecked	2
36270630	10.1021/acs.jmedchem.2c01379	No relevant target	1

Data from ChEMBL 36 via Core Engine