Compound Detail

CHEMBL420507

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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	CHEMBL420507
Phase	Preclinical
Structure Type	MOL
InChI Key	FIPYJDOEJWQULW-XJFFXRDASA-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 4 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor CHEMBL4427	IC50	6.38	6.15	420.0	2
Thromboxane A2 receptor CHEMBL2069	IC50	6.17	6.17	670.0	1
Prostacyclin receptor CHEMBL1995	IC50	5.05	5.05	8900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor	IC50	=	420.0	nM	6.38	Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human pl...	9357516
Thromboxane A2 receptor	IC50	=	670.0	nM	6.17	Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TX...	9357516
Prostaglandin D2 receptor	IC50	=	1200.0	nM	5.92	Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human...	9357516
Prostacyclin receptor	IC50	=	8900.0	nM	5.05	Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) as...	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