Compound Detail

CHEMBL1947144

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COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1947144
Phase	Preclinical
Structure Type	MOL
InChI Key	FOYKYLQAKICGEN-AREMUKBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.5

MW (Da)

3.47

ALogP

HBA

HBD

117.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 8.0

IC50 5 meas. best 7.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	8.0	7.218	10.0	5
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	7.08	7.08	83.1	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.7	5.7	2000.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	5.0	5.0	10000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.66	4.66	22000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.04	4.04	91000.0	1

Parameter	Value	Units	Species
AUC	33912.9	ng.hr.mL-1	Mus musculus
AUC	62496.63	ng.hr.mL-1	Mus musculus
AUC	218011.5	ng.hr.mL-1	Mus musculus
CL	5.5	ml/mm/kg	Rattus norvegicus
F	87.0	%	Rattus norvegicus
T1/2	4.2	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor gamma	EC50	=	10.0	nM	8.0	Partial agonist activity at human PPARgamma LBD assessed as activation of PBP by...	22070604
Peroxisome proliferator-activated receptor gamma	EC50	=	29.0	nM	7.54	Partial agonist activity at human PPARgamma LBD assessed as activation of PGC1 b...	22070604
Peroxisome proliferator-activated receptor gamma	EC50	=	60.0	nM	7.22	Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-4...	22070604
Peroxisome proliferator-activated receptor gamma	IC50	=	83.1	nM	7.08	Binding affinity to human PPARgamma by scintillation proximity assay	22070604
Peroxisome proliferator-activated receptor gamma	EC50	=	130.0	nM	6.89	Partial agonist activity at human PPARgamma LBD assessed as activation of Src-1 ...	22070604
Peroxisome proliferator-activated receptor gamma	EC50	=	360.0	nM	6.44	Agonist activity at human PPARgamma expressed in COS-1 cells co-expressing with ...	22070604
Cytochrome P450 2C9	IC50	=	2000.0	nM	5.7	Inhibition of CYP2C9	22070604
Cytochrome P450 2C8	IC50	=	10000.0	nM	5.0	Inhibition of CYP2C8	22070604
Cytochrome P450 3A4	IC50	=	22000.0	nM	4.66	Inhibition of CYP3A4	22070604
Cytochrome P450 2D6	IC50	=	91000.0	nM	4.04	Inhibition of CYP2D6	22070604

PubMed	DOI	Target Context	# Activities
22070604	10.1021/jm201061j	Peroxisome proliferator-activated receptor gamma	13
22070604	10.1021/jm201061j	Mus musculus	10
22070604	10.1021/jm201061j	Rattus norvegicus	10
22070604	10.1021/jm201061j	Unchecked	3
22070604	10.1021/jm201061j	Peroxisome proliferator-activated receptor alpha	1
22070604	10.1021/jm201061j	Peroxisome proliferator-activated receptor delta	1
22070604	10.1021/jm201061j	Cytochrome P450 2D6	1
22070604	10.1021/jm201061j	Cytochrome P450 3A4	1
22070604	10.1021/jm201061j	Cytochrome P450 2C8	1
22070604	10.1021/jm201061j	Cytochrome P450 2C9	1
22070604	10.1021/jm201061j	Nuclear receptor subfamily 1 group I member 2	1

Data from ChEMBL 36 via Core Engine