Compound Detail

CHEMBL2390988

DATPALPHAS

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Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2390988
Name	DATPALPHAS
Phase	Preclinical
Structure Type	MOL
InChI Key	CCPIKNHZOWQALM-DLQJRSQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.2

MW (Da)

-0.48

ALogP

HBA

HBD

241.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.66

Ki 2 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.72	7.68	19.0	2
Unchecked CHEMBL612545	IC50	7.66	7.514	22.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	19.0	nM	7.72	Displacement of radiolabeled dATPalpha S from P2Y receptor	18983139
Unchecked	IC50	=	22.0	nM	7.66	Percent inhibition against P2Y Purinoceptor at 1 uM	16250647
Unchecked	Ki	=	23.0	nM	7.64	Binding affinity to P2Y receptor (unknown origin) by radioligand displacement as...	23466604
Unchecked	IC50	=	25.0	nM	7.6	Binding affinity to P2Y receptor (unknown origin) by radioligand displacement as...	23582449
Unchecked	IC50	=	29.0	nM	7.54	Displacement of [35S]dATPaS from rat cerebral cortex P2Y receptor measured after...	27876250
Unchecked	IC50	=	38.0	nM	7.42	Displacement of radiolabeled dATPalpha S from P2Y receptor	18983139
Unchecked	IC50	=	45.0	nM	7.35	Binding affinity to P2Y receptor (unknown origin) by radioligand displacement as...	23466604

PubMed	DOI	Target Context	# Activities
18983139	10.1021/jm8007618	Unchecked	2
23466604	10.1016/j.ejmech.2013.01.044	Unchecked	2
16250647	10.1021/jm058018d	Unchecked	1
23582449	10.1016/j.bmc.2013.03.016	Unchecked	1
27876250	10.1016/j.bmc.2016.11.014	Unchecked	1

Data from ChEMBL 36 via Core Engine