Compound Detail

CHEMBL3098242

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CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@H]3F)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3098242
Phase	Preclinical
Structure Type	MOL
InChI Key	ADSXXBQAMBPANE-DFTGYOLMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

540.6

MW (Da)

1.96

ALogP

HBA

HBD

138.4

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2Y purinoceptor 12 CHEMBL2001	IC50	6.46	6.46	350.0	1
P2Y purinoceptor 12 CHEMBL2188	IC50	6.32	6.32	480.0	1

Parameter	Value	Units	Species
AUC	218.0	ng.hr.mL-1	Canis lupus familiaris
AUC	512.0	ng.hr.mL-1	Rattus norvegicus
Cmax	102.85	nM	Canis lupus familiaris
Cmax	234.94	nM	Rattus norvegicus
T1/2	2.46	hr	Canis lupus familiaris
T1/2	2.83	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2Y purinoceptor 12	IC50	=	350.0	nM	6.46	Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as ...	24332627
P2Y purinoceptor 12	IC50	=	480.0	nM	6.32	Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as in...	24332627

PubMed	DOI	Target Context	# Activities
24332627	10.1016/j.bmcl.2013.11.055	Canis familiaris	5
24332627	10.1016/j.bmcl.2013.11.055	Rattus norvegicus	5
24332627	10.1016/j.bmcl.2013.11.055	P2Y purinoceptor 12	2

Data from ChEMBL 36 via Core Engine