Compound Detail

CHEMBL67313

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Cn1c(=O)n(CCCc2ccccc2)c(=O)c2[nH]cnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL67313
Phase	Preclinical
Structure Type	MOL
InChI Key	OQPVMZLXRVLYHM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.3

MW (Da)

1.06

ALogP

HBA

HBD

72.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	5.63	5.63	2330.0	1
Adenosine receptor A3 CHEMBL256	Ki	5.06	5.06	8650.0	1
Adenosine receptor A2b CHEMBL2592	Ki	4.82	4.82	15300.0	1
Adenosine receptor A1 CHEMBL318	Ki	4.61	4.61	24400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	2330.0	nM	5.63	Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin...	12014951
Adenosine receptor A3	Ki	=	8650.0	nM	5.06	Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor	12014951
Adenosine receptor A2b	Ki	=	15300.0	nM	4.82	Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HE...	12014951
Adenosine receptor A1	Ki	=	24400.0	nM	4.61	Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H...	12014951

PubMed	DOI	Target Context	# Activities
12014951	10.1021/jm0104318	Adenosine receptor A2b	2
12014951	10.1021/jm0104318	Unchecked	2
12014951	10.1021/jm0104318	Adenosine receptor A1	1
12014951	10.1021/jm0104318	Adenosine receptor A2a	1
12014951	10.1021/jm0104318	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine