Compound Detail

CHEMBL1774893

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O=C(O)c1cc(-c2ccsc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1774893
Phase	Preclinical
Structure Type	MOL
InChI Key	GKGGDVCJQYSQAU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.4

MW (Da)

6.83

ALogP

HBA

HBD

46.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.9

Ki 1 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Uncharacterized protein CHEMBL3831325	IC50	7.9	7.9	12.7	1
Unchecked CHEMBL612545	IC50	7.85	7.85	14.0	1
Unchecked CHEMBL612545	Ki	7.54	7.54	29.0	1
P2Y purinoceptor 14 CHEMBL1770046	IC50	7.27	7.27	54.0	1

Parameter	Value	Units	Species
CL	18.0	mL.min-1.kg-1	Mus musculus
Cmax	18000.0	nM	Mus musculus
F	92.0	%	Mus musculus
T1/2	1.1	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Uncharacterized protein	IC50	=	12.7	nM	7.9	Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-e...	-
Unchecked	IC50	=	14.0	nM	7.85	Antagonist activity at chimpanzee P2Y14 receptor expressed in HEK293 cells asses...	21507640
Unchecked	Ki	=	29.0	nM	7.54	Displacement of [3H]-UDP from chimpanzee P2Y14 receptor expressed in HEK293 cell...	21507640
P2Y purinoceptor 14	IC50	=	54.0	nM	7.27	Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed a...	21507640

PubMed	DOI	Target Context	# Activities
21507640	10.1016/j.bmcl.2011.03.081	Mus musculus	4
21507640	10.1016/j.bmcl.2011.03.081	Unchecked	2
21507640	10.1016/j.bmcl.2011.03.081	P2Y purinoceptor 14	1
21507640	10.1016/j.bmcl.2011.03.081	Hepatocyte	1

Data from ChEMBL 36 via Core Engine