Compound Detail

CHEMBL79260

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O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL79260
Phase	Preclinical
Structure Type	MOL
InChI Key	QTPDOBNDVXWFTR-KPALQMBUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.6

MW (Da)

5.37

ALogP

HBA

HBD

92.7

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor CHEMBL4427	IC50	6.24	6.165	570.0	4
Thromboxane A2 receptor CHEMBL2069	IC50	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor	IC50	=	570.0	nM	6.24	In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in hum...	12773047
Prostaglandin D2 receptor	IC50	=	680.0	nM	6.17	In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 recep...	12773047
Prostaglandin D2 receptor	IC50	=	720.0	nM	6.14	Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human...	9357516
Prostaglandin D2 receptor	IC50	=	780.0	nM	6.11	Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human pl...	9357516
Thromboxane A2 receptor	IC50	=	1300.0	nM	5.89	Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TX...	9357516

PubMed	DOI	Target Context	# Activities
9357516	10.1021/jm970343g	Prostaglandin D2 receptor	2
12773047	10.1021/jm020517g	Prostaglandin D2 receptor	2
9357516	10.1021/jm970343g	Thromboxane A2 receptor	1
9357516	10.1021/jm970343g	Prostacyclin receptor	1
9357516	10.1021/jm970343g	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine