Compound Detail

CHEMBL3236948

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Cc1c(-c2cn(C(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3236948
Phase	Preclinical
Structure Type	MOL
InChI Key	IJTCACUKYBFEGJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.4

MW (Da)

4.74

ALogP

HBA

HBD

64.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor 2 CHEMBL5071	IC50	8.92	8.5225	1.2	4
Prostaglandin D2 receptor 2 CHEMBL2291	IC50	8.4	8.4	4.0	1
Prostaglandin D2 receptor CHEMBL4427	IC50	4.8	4.8	16000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.26	4.26	55000.0	1

Parameter	Value	Units	Species
AUC	19675.0	ng.hr.kg/ml/mg	Macaca mulatta
AUC	9459.0	ng.hr.kg/ml/mg	Canis lupus familiaris
AUC	1676.0	ng.hr.kg/ml/mg	Rattus norvegicus
CL	20.0	mL.min-1.kg-1	Cavia porcellus
CL	6.1	mL.min-1.kg-1	Macaca mulatta
CL	5.6	mL.min-1.kg-1	Canis lupus familiaris
CL	18.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	7560.58	nM	Macaca mulatta
Cmax	5124.48	nM	Canis lupus familiaris
Cmax	644.7	nM	Rattus norvegicus
F	35.0	%	Cavia porcellus
F	69.0	%	Macaca mulatta
F	32.0	%	Canis lupus familiaris
F	20.0	%	Rattus norvegicus
T1/2	4.1	hr	Macaca mulatta
T1/2	3.4	hr	Canis lupus familiaris
T1/2	2.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor 2	IC50	=	1.2	nM	8.92	Inhibition of CRTH2 receptor-mediated chemotaxis in human basophils	24512187
Prostaglandin D2 receptor 2	IC50	=	1.4	nM	8.85	Binding affinity to human CRTH2 receptor	24512187
Prostaglandin D2 receptor 2	IC50	=	4.0	nM	8.4	Inhibition of mouse CRTH2 receptor	24512187
Prostaglandin D2 receptor 2	IC50	=	6.0	nM	8.22	Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP...	24512187
Prostaglandin D2 receptor 2	IC50	=	8.0	nM	8.1	Antagonist activity at CRTh2 in human peripheral blood assessed as inhibition of...	24512187
Prostaglandin D2 receptor	IC50	=	16000.0	nM	4.8	Binding affinity to DP1 receptor (unknown origin) by FRET assay	24512187
Cytochrome P450 2C9	IC50	=	55000.0	nM	4.26	Inhibition of CYP2C9 (unknown origin)	24512187

PubMed	DOI	Target Context	# Activities
24512187	10.1021/jm401509e	Ovis aries	8
24512187	10.1021/jm401509e	Mus musculus	7
24512187	10.1021/jm401509e	Rattus norvegicus	6
24512187	10.1021/jm401509e	Canis familiaris	6
24512187	10.1021/jm401509e	Rhesus monkey	6
24512187	10.1021/jm401509e	Prostaglandin D2 receptor 2	5
24512187	10.1021/jm401509e	Cavia porcellus	4
24512187	10.1021/jm401509e	Unchecked	2
24512187	10.1021/jm401509e	Cytochrome P450 3A4	1
24512187	10.1021/jm401509e	Cytochrome P450 1A2	1
24512187	10.1021/jm401509e	Cytochrome P450 2A6	1
24512187	10.1021/jm401509e	Cytochrome P450 2B6	1
24512187	10.1021/jm401509e	Cytochrome P450 2C19	1
24512187	10.1021/jm401509e	Cytochrome P450 2D6	1
24512187	10.1021/jm401509e	Cytochrome P450 2C9	1
24512187	10.1021/jm401509e	Salmonella typhimurium	1
24512187	10.1021/jm401509e	Voltage-gated inwardly rectifying potassium channel KCNH2	1
24512187	10.1021/jm401509e	Prostaglandin D2 receptor	1
24512187	10.1021/jm401509e	Thromboxane A2 receptor	1
24512187	10.1021/jm401509e	Caco-2	1

Data from ChEMBL 36 via Core Engine