Compound Detail

CHEMBL165971

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COC1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL165971
Phase	Preclinical
Structure Type	MOL
InChI Key	HXMQMQOHCDLYKQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

3.35

ALogP

HBA

HBD

64.1

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	7.5	7.23	32.0	2
Adenosine receptor A3 CHEMBL256	Ki	5.77	5.525	1700.0	2
Adenosine receptor A2a CHEMBL302	Ki	5.72	5.71	1900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	32.0	nM	7.5	Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical...	11262085
Adenosine receptor A1	Ki	=	110.0	nM	6.96	Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical...	11262085
Adenosine receptor A3	Ki	=	1700.0	nM	5.77	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ...	11262085
Adenosine receptor A2a	Ki	=	1900.0	nM	5.72	Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A recept...	11262085
Adenosine receptor A2a	Ki	=	2000.0	nM	5.7	Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A recept...	11262085
Adenosine receptor A3	Ki	=	5300.0	nM	5.28	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ...	11262085

PubMed	DOI	Target Context	# Activities
11262085	10.1021/jm0003945	Adenosine receptor A1	2
11262085	10.1021/jm0003945	Adenosine receptor A2a	2
11262085	10.1021/jm0003945	Adenosine receptor A3	2

Data from ChEMBL 36 via Core Engine