Compound Detail

CHEMBL79360

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL79360
Phase	Preclinical
Structure Type	MOL
InChI Key	RFRHNFFCIHBRMR-MOIXHWQTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.6

MW (Da)

7.08

ALogP

HBA

HBD

91.1

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thromboxane A2 receptor CHEMBL2069	IC50	6.82	6.82	150.0	1
Prostaglandin D2 receptor CHEMBL4427	IC50	6.42	6.345	380.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thromboxane A2 receptor	IC50	=	150.0	nM	6.82	Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TX...	9357516
Prostaglandin D2 receptor	IC50	=	380.0	nM	6.42	Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human pl...	9357516
Prostaglandin D2 receptor	IC50	=	380.0	nM	6.42	Concentration required to inhibit the PGD-2 evoked cAMP formation in human plate...	12773048
Prostaglandin D2 receptor	IC50	=	540.0	nM	6.27	Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human...	9357516
Prostaglandin D2 receptor	IC50	=	540.0	nM	6.27	Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PG...	12773048

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
12773048	10.1021/jm0205189	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine