Compound Detail

CHEMBL5191837

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Cc1cncc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5191837
Phase	Preclinical
Structure Type	MOL
InChI Key	KKPYIJHVCRZNMX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.8

MW (Da)

5.01

ALogP

HBA

HBD

111.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 9.8

EC50 1 meas. best 9.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	9.8	9.8	0.2	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	9.19	9.19	0.7	1
Unchecked CHEMBL612545	IC50	8.72	8.72	1.9	1

Parameter	Value	Units	Species
CL	5.167	mL.min-1.kg-1	Homo sapiens
CL	70.0	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	=	0.16	nM	9.8	Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as ...	36270630
Peroxisome proliferator-activated receptor gamma	EC50	=	0.65	nM	9.19	Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitme...	36270630
Unchecked	IC50	=	1.9	nM	8.72	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	ADMET	6
36270630	10.1021/acs.jmedchem.2c01379	Peroxisome proliferator-activated receptor gamma	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