Compound Detail

CHEMBL1643785

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O=C(O)Cc1c2n(c3ccccc13)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1643785
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYXLFPFPUDKFET-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.4

MW (Da)

2.70

ALogP

HBA

HBD

88.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.8

Ki 2 meas. best 8.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor 2 CHEMBL5071	IC50	8.8	8.125	1.6	2
Prostaglandin D2 receptor 2 CHEMBL5071	Ki	8.01	8.01	9.8	1
Thromboxane A2 receptor CHEMBL2069	Ki	7.96	7.96	10.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor 2	IC50	=	1.6	nM	8.8	Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibitio...	21106375
Prostaglandin D2 receptor 2	Ki	=	9.8	nM	8.01	Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e...	21106375
Thromboxane A2 receptor	Ki	=	10.9	nM	7.96	Binding affinity to thromboxane receptor	21106375
Prostaglandin D2 receptor 2	IC50	=	35.5	nM	7.45	Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cell...	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