Compound Detail

CHEMBL1643787

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CCCCCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1643787
Phase	Preclinical
Structure Type	MOL
InChI Key	TWVFYVBKIHXAPO-LJQANCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.6

MW (Da)

4.60

ALogP

HBA

HBD

79.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.8

IC50 2 meas. best 8.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor 2 CHEMBL5071	Ki	8.8	8.8	1.6	1
Prostaglandin D2 receptor 2 CHEMBL5071	IC50	8.31	7.64	4.9	2
Thromboxane A2 receptor CHEMBL2069	Ki	6.04	6.04	904.0	1
Prostaglandin D2 receptor CHEMBL4427	Ki	5.92	5.92	1213.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor 2	Ki	=	1.6	nM	8.8	Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e...	21106375
Prostaglandin D2 receptor 2	IC50	=	4.9	nM	8.31	Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cell...	21106375
Prostaglandin D2 receptor 2	IC50	=	107.0	nM	6.97	Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibitio...	21106375
Thromboxane A2 receptor	Ki	=	904.0	nM	6.04	Binding affinity to thromboxane receptor	21106375
Prostaglandin D2 receptor	Ki	=	1213.0	nM	5.92	Binding affinity to prostanoid DP1 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