Compound Detail

CHEMBL578819

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C#CCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL578819
Phase	Preclinical
Structure Type	MOL
InChI Key	DOQVBNTWSDZPPA-WOUKDFQISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.4

MW (Da)

-1.25

ALogP

HBA

HBD

139.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	6.26	6.26	555.0	1
Adenosine receptor A2a CHEMBL302	Ki	5.54	5.535	2900.0	2
Adenosine receptor A3 CHEMBL256	Ki	5.16	5.16	6990.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	555.0	nM	6.26	Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra...	19580286
Adenosine receptor A2a	Ki	=	2900.0	nM	5.54	Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal m...	19580286
Adenosine receptor A2a	Ki	=	2940.0	nM	5.53	Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal memb...	19580286
Adenosine receptor A3	Ki	=	6990.0	nM	5.16	Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse...	19580286

PubMed	DOI	Target Context	# Activities
19580286	10.1021/jm900538v	Adenosine receptor A2a	2
19580286	10.1021/jm900538v	Adenosine receptor A3	1
19580286	10.1021/jm900538v	Adenosine receptor A1	1

Data from ChEMBL 36 via Core Engine