Compound Detail

CHEMBL5187164

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CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Br)ccc3o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5187164
Phase	Preclinical
Structure Type	MOL
InChI Key	BJSIVXYQIGFUCG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.3

MW (Da)

5.98

ALogP

HBA

HBD

98.3

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 9.66

EC50 1 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	9.66	8.93	0.2	2
Unchecked CHEMBL612545	IC50	8.6	8.6	2.5	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	8.02	8.02	9.6	1
Peroxisome proliferator-activated receptor gamma CHEMBL2459	IC50	7.62	7.62	24.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.37	5.37	4300.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	IC50	5.12	5.12	7500.0	1
Peroxisome proliferator-activated receptor delta CHEMBL3979	IC50	5.05	5.05	9000.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	IC50	4.39	4.39	41000.0	1

Parameter	Value	Units	Species
AUC	260.0	ng.hr.mL-1	Mus musculus
CL	7.833	mL.min-1.kg-1	Homo sapiens
CL	65.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	59.0	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor gamma	IC50	=	0.22	nM	9.66	Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as ...	36270630
Unchecked	IC50	=	2.5	nM	8.6	Antiproliferative activity against human UM-UC-9 cells measured after 7 days by ...	36270630
Peroxisome proliferator-activated receptor gamma	IC50	=	6.3	nM	8.2	Inverse agonist activity at GAL4-tagged human PPARgamma LBD expressed in CHO cel...	36270630
Peroxisome proliferator-activated receptor gamma	EC50	=	9.6	nM	8.02	Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitme...	36270630
Peroxisome proliferator-activated receptor gamma	IC50	=	24.0	nM	7.62	Inverse agonist activity at GAL4-tagged mouse PPARgamma LBD expressed in CHO cel...	36270630
Cytochrome P450 2C8	IC50	=	4300.0	nM	5.37	Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate by...	36270630
Peroxisome proliferator-activated receptor alpha	IC50	=	7500.0	nM	5.12	Inverse agonist activity at GAL4-tagged human PPARalpha LBD expressed in CHO cel...	36270630
Peroxisome proliferator-activated receptor delta	IC50	=	9000.0	nM	5.05	Inverse agonist activity at GAL4-tagged human PPARdelta LBD expressed in CHO cel...	36270630
Nuclear receptor subfamily 1 group I member 2	IC50	=	41000.0	nM	4.39	Inverse agonist activity at human PXR expressed in HepG2 cells measured by One-G...	36270630

PubMed	DOI	Target Context	# Activities
36270630	10.1021/acs.jmedchem.2c01379	ADMET	14
36270630	10.1021/acs.jmedchem.2c01379	Peroxisome proliferator-activated receptor gamma	11
36270630	10.1021/acs.jmedchem.2c01379	Unchecked	4
36270630	10.1021/acs.jmedchem.2c01379	Peroxisome proliferator-activated receptor alpha	2
36270630	10.1021/acs.jmedchem.2c01379	Peroxisome proliferator-activated receptor delta	2
36270630	10.1021/acs.jmedchem.2c01379	No relevant target	1
36270630	10.1021/acs.jmedchem.2c01379	Cytochrome P450 1A2	1
36270630	10.1021/acs.jmedchem.2c01379	Cytochrome P450 2C8	1
36270630	10.1021/acs.jmedchem.2c01379	Cytochrome P450 2C9	1
36270630	10.1021/acs.jmedchem.2c01379	Cytochrome P450 2D6	1
36270630	10.1021/acs.jmedchem.2c01379	Cytochrome P450 3A4	1
36270630	10.1021/acs.jmedchem.2c01379	Nuclear receptor subfamily 1 group I member 2	1

Data from ChEMBL 36 via Core Engine