Compound Detail

CHEMBL2391907

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CCNC(=O)[C@H]1O[C@@H](N2CNc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2391907
Phase	Preclinical
Structure Type	MOL
InChI Key	YGWIAZMCWHFUNU-RQXXJAGISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

501.5

MW (Da)

-0.50

ALogP

HBA

HBD

195.2

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.57

IC50 1 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	7.57	7.41	27.0	3
Adenosine receptor A3 CHEMBL256	Ki	7.17	6.485	67.0	2
Adenosine receptor A2a CHEMBL251	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	27.0	nM	7.57	Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2...	23200243
Adenosine receptor A2a	Ki	=	27.3	nM	7.56	Competitive binding affinity to human adenosine A2A receptor expressed in HEK293...	23200243
Adenosine receptor A3	Ki	=	67.0	nM	7.17	Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH...	23200243
Adenosine receptor A2a	Ki	=	79.0	nM	7.1	Displacement of [3H]CGS21680 from human recombinant adenosine receptor 2A expres...	23403082
Adenosine receptor A2a	IC50	=	130.0	nM	6.89	Displacement of [3H]CGS21680 from human recombinant adenosine receptor 2A expres...	23403082
Adenosine receptor A3	Ki	=	1580.0	nM	5.8	Competitive binding affinity to human adenosine A3 receptor expressed in CHO cel...	23200243

PubMed	DOI	Target Context	# Activities
23403082	10.1016/j.bmcl.2013.01.025	Adenosine receptor A2a	3
23200243	10.1016/j.bmcl.2012.10.112	Adenosine receptor A3	2
23200243	10.1016/j.bmcl.2012.10.112	Adenosine receptor A2a	2

Data from ChEMBL 36 via Core Engine