Compound Detail

CHEMBL231184

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Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL231184
Phase	Preclinical
Structure Type	MOL
InChI Key	YNGYDYOYWOAUDY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.9

MW (Da)

6.83

ALogP

HBA

HBD

51.5

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.0

IC50 3 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	Ki	9.0	9.0	1.0	1
Prostaglandin E2 receptor EP1 subtype CHEMBL1811	IC50	8.3	8.3	5.0	1
Thromboxane A2 receptor CHEMBL2069	Ki	7.8	7.8	15.8	1
Thromboxane A2 receptor CHEMBL2069	IC50	7.4	7.4	39.8	1
Prostaglandin E2 receptor EP3 subtype CHEMBL3710	Ki	6.3	6.3	501.2	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	5.2	5.15	6309.6	2
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	IC50	4.8	4.8	15848.9	1

Parameter	Value	Units	Species
CL	22.0	mL.min-1.kg-1	Rattus norvegicus
CL	3.6	mL.min-1.g-1	Rattus norvegicus
CL	3.6	mL.min-1.g-1	Macaca mulatta
CL	3.6	mL.min-1.g-1	Homo sapiens
CL	3.6	mL.min-1.g-1	Canis lupus familiaris
Cmax	590.0	nM	Rattus norvegicus
F	45.0	%	Rattus norvegicus
T1/2	4.6	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP1 subtype	Ki	=	1.0	nM	9.0	Inhibition of human recombinant EP1 receptor expressed in CHO cells by calcium m...	17175160
Prostaglandin E2 receptor EP1 subtype	IC50	=	5.012	nM	8.3	Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHOK1 ...	17175160
Thromboxane A2 receptor	Ki	=	15.85	nM	7.8	Inhibition of human recombinant TP receptor expressed in CHO cells by calcium mo...	17175160
Thromboxane A2 receptor	IC50	=	39.81	nM	7.4	Inhibition of human recombinant TP receptor expressed in CHO cells by calcium mo...	17175160
Prostaglandin E2 receptor EP3 subtype	Ki	=	501.19	nM	6.3	Inhibition of human recombinant EP3 receptor expressed in CHO cells by calcium m...	17175160
Prostaglandin E2 receptor EP4 subtype	Ki	=	6309.57	nM	5.2	Inhibition of human EP4 recombinant receptor expressed in CHO cells by cAMP mobi...	17175160
Prostaglandin E2 receptor EP4 subtype	Ki	=	7943.28	nM	5.1	Binding affinity to human EP4 receptor expressed in CHO cells	17175160
Prostaglandin E2 receptor EP4 subtype	IC50	=	15848.93	nM	4.8	Binding affinity to human EP4 receptor expressed in CHO cells	17175160

PubMed	DOI	Target Context	# Activities
17175160	10.1016/j.bmcl.2006.11.059	Rattus norvegicus	9
17175160	10.1016/j.bmcl.2006.11.059	ADMET	9
17175160	10.1016/j.bmcl.2006.11.059	Blood	7
17175160	10.1016/j.bmcl.2006.11.059	Brain	7
17175160	10.1016/j.bmcl.2006.11.059	Prostaglandin E2 receptor EP4 subtype	3
17175160	10.1016/j.bmcl.2006.11.059	Prostaglandin E2 receptor EP1 subtype	2
17175160	10.1016/j.bmcl.2006.11.059	Liver microsomes	2
17175160	10.1016/j.bmcl.2006.11.059	Thromboxane A2 receptor	2
17175160	10.1016/j.bmcl.2006.11.059	Prostaglandin E2 receptor EP3 subtype	1
17175160	10.1016/j.bmcl.2006.11.059	Prostaglandin F2-alpha receptor	1
17175160	10.1016/j.bmcl.2006.11.059	Prostaglandin E2 receptor EP2 subtype	1
17175160	10.1016/j.bmcl.2006.11.059	Prostacyclin receptor	1

Data from ChEMBL 36 via Core Engine