Compound Detail

CHEMBL61845

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@H]1CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL61845
Phase	Preclinical
Structure Type	MOL
InChI Key	OPLOPFHUHFGKMJ-HYSAVQALSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.5

MW (Da)

3.78

ALogP

HBA

HBD

57.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL2304404	IC50	9.25	9.25	0.6	1
Adenosine receptor A1 CHEMBL318	IC50	7.76	7.76	17.2	1
Adenosine A2 receptor CHEMBL2094257	IC50	5.93	5.93	1180.0	1
Adenosine A2 receptor CHEMBL2094117	IC50	4.95	4.95	11300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	IC50	=	0.56	nM	9.25	Inhibition of adenosine induced negative inotropic activity against guinea-pig a...	-
Adenosine receptor A1	IC50	=	17.2	nM	7.76	Inhibition of [3H]CHA binding against Adenosine A1 receptors of rat cortical mem...	-
Adenosine A2 receptor	IC50	=	1180.0	nM	5.93	Compound was evaluated for inhibition of adenosine induced relaxation against gu...	-
Adenosine A2 receptor	IC50	=	11300.0	nM	4.95	Inhibition of [3H]NECA specific binding against Adenosine A2 receptors of rat st...	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(96)00368-X	Rattus norvegicus	2
-	10.1016/0960-894X(96)00368-X	Adenosine receptor A1	2
-	10.1016/0960-894X(96)00368-X	Adenosine A2 receptor	2
-	10.1016/0960-894X(96)00368-X	Adenosine receptors; A1 & A2	2

Data from ChEMBL 36 via Core Engine