Compound Detail

CHEMBL420404

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CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc(/N=N/c4ccccc4)cc3)[C@@H]1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL420404
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHCHETZUAKVCKK-QOTGUNIOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.7

MW (Da)

6.63

ALogP

HBA

HBD

108.2

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thromboxane A2 receptor CHEMBL2069	IC50	6.13	6.13	740.0	1
Prostaglandin D2 receptor CHEMBL4427	IC50	5.89	5.89	1300.0	2
Prostacyclin receptor CHEMBL1995	IC50	5.47	5.47	3400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thromboxane A2 receptor	IC50	=	740.0	nM	6.13	Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TX...	9357516
Prostaglandin D2 receptor	IC50	=	1300.0	nM	5.89	Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human...	9357516
Prostaglandin D2 receptor	IC50	=	1300.0	nM	5.89	Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PG...	12773048
Prostacyclin receptor	IC50	=	3400.0	nM	5.47	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
12773048	10.1021/jm0205189	Prostaglandin D2 receptor	2
9357516	10.1021/jm970343g	Thromboxane A2 receptor	1
9357516	10.1021/jm970343g	Prostacyclin receptor	1

Data from ChEMBL 36 via Core Engine