Compound Detail

CHEMBL1643778

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccccc4)cc3n2C1)S(=O)(=O)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1643778
Phase	Preclinical
Structure Type	MOL
InChI Key	LLOKGCTYZOPODZ-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.6

MW (Da)

4.71

ALogP

HBA

HBD

79.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.62

IC50 2 meas. best 8.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor 2 CHEMBL5071	Ki	8.62	8.62	2.4	1
Prostaglandin D2 receptor 2 CHEMBL5071	IC50	8.35	7.935	4.5	2
Prostaglandin D2 receptor CHEMBL4427	Ki	5.89	5.89	1282.0	1
Thromboxane A2 receptor CHEMBL2069	Ki	5.54	5.54	2890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor 2	Ki	=	2.4	nM	8.62	Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e...	21106375
Prostaglandin D2 receptor 2	IC50	=	4.5	nM	8.35	Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cell...	21106375
Prostaglandin D2 receptor 2	IC50	=	30.5	nM	7.52	Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibitio...	21106375
Prostaglandin D2 receptor	Ki	=	1282.0	nM	5.89	Binding affinity to prostanoid DP1 receptor	21106375
Thromboxane A2 receptor	Ki	=	2890.0	nM	5.54	Binding affinity to thromboxane receptor	21106375

PubMed	DOI	Target Context	# Activities
21106375	10.1016/j.bmcl.2010.11.015	Prostaglandin D2 receptor 2	3
21106375	10.1016/j.bmcl.2010.11.015	Prostaglandin D2 receptor	1
21106375	10.1016/j.bmcl.2010.11.015	Thromboxane A2 receptor	1

Data from ChEMBL 36 via Core Engine