Compound Detail

CHEMBL435382

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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)c1ccc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL435382
Phase	Preclinical
Structure Type	MOL
InChI Key	FIPYJDOEJWQULW-VGQIUGRMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.6

MW (Da)

4.73

ALogP

HBA

HBD

83.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thromboxane A2 receptor CHEMBL2069	IC50	9.89	9.89	0.1	1
Prostacyclin receptor CHEMBL1995	IC50	5.48	5.48	3300.0	1
Prostaglandin D2 receptor CHEMBL4427	IC50	5.31	5.31	4900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thromboxane A2 receptor	IC50	=	0.13	nM	9.89	Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TX...	9357516
Prostacyclin receptor	IC50	=	3300.0	nM	5.48	Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) as...	9357516
Prostaglandin D2 receptor	IC50	=	4900.0	nM	5.31	Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human...	9357516

PubMed	DOI	Target Context	# Activities
9357516	10.1021/jm970343g	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