Compound Detail

CHEMBL5183657

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CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3n2C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5183657
Phase	Preclinical
Structure Type	MOL
InChI Key	XRQPGICIGLQHJP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.9

MW (Da)

5.62

ALogP

HBA

HBD

90.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.36

EC50 1 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	8.43	8.43	3.7	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	8.36	8.36	4.4	1
Unchecked CHEMBL612545	IC50	6.04	6.04	913.0	1

Parameter	Value	Units	Species
CL	13.5	mL.min-1.kg-1	Homo sapiens
CL	68.33	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	EC50	=	3.7	nM	8.43	Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitme...	36270630
Peroxisome proliferator-activated receptor gamma	IC50	=	4.4	nM	8.36	Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as ...	36270630
Unchecked	IC50	=	913.0	nM	6.04	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	1
36270630	10.1021/acs.jmedchem.2c01379	No relevant target	1

Data from ChEMBL 36 via Core Engine