Compound Detail

CHEMBL2093996

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C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2093996
Phase	Preclinical
Structure Type	MOL
InChI Key	HMZVDTCSZNNZJH-SPYGTWATSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.4

MW (Da)

0.57

ALogP

HBA

HBD

142.6

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.66

IC50 1 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Canis familiaris CHEMBL373	EC50	9.66	9.66	0.2	1
Adenosine receptor A1 CHEMBL318	IC50	7.51	7.51	31.0	1
Adenosine A2 receptor CHEMBL2094257	EC50	5.66	5.66	2200.0	1
Adenosine A2 receptor CHEMBL2094117	EC50	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Canis familiaris	EC50	=	0.22	nM	9.66	Coronary vasoactivity in dogs	3018244
Adenosine receptor A1	IC50	=	31.0	nM	7.51	Potency against rat brain adenosine A1 receptor	3018244
Adenosine A2 receptor	EC50	=	2200.0	nM	5.66	Potency against human platelet A2 adenosine receptor	3018244
Adenosine A2 receptor	EC50	=	3300.0	nM	5.48	Potency against PC12 cell A2 adenosine receptor by adenylate cyclase activation	3018244

PubMed	DOI	Target Context	# Activities
3018244	10.1021/jm00159a020	Adenosine A2 receptor	2
3018244	10.1021/jm00159a020	Canis familiaris	1
3018244	10.1021/jm00159a020	Adenosine receptor A1	1

Data from ChEMBL 36 via Core Engine