Compound Detail

CHEMBL578145

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Nc1nc(SCCC2OCCO2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL578145
Phase	Preclinical
Structure Type	MOL
InChI Key	NDIJERZOIGKCQX-FRJWGUMJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.4

MW (Da)

-1.12

ALogP

HBA

HBD

158.0

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL302	Ki	5.94	5.38	1160.0	2
Adenosine receptor A1 CHEMBL318	Ki	5.94	5.94	1140.0	1
Adenosine receptor A3 CHEMBL256	Ki	5.46	5.46	3450.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	1160.0	nM	5.94	Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal m...	19580286
Adenosine receptor A1	Ki	=	1140.0	nM	5.94	Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra...	19580286
Adenosine receptor A3	Ki	=	3450.0	nM	5.46	Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse...	19580286
Adenosine receptor A2a	Ki	=	15200.0	nM	4.82	Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal memb...	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