Compound Detail

CHEMBL67060

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Cn1c(=O)c2c(ncn2CCCCCl)n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL67060
Phase	Preclinical
Structure Type	MOL
InChI Key	KQPGPPWKOYOFAY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

270.7

MW (Da)

0.45

ALogP

HBA

HBD

61.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	4.82	4.82	15000.0	1
Adenosine receptor A1 CHEMBL318	Ki	4.75	4.75	17700.0	1
Adenosine receptor A2b CHEMBL2592	Ki	4.73	4.73	18700.0	1
Adenosine receptor A2a CHEMBL302	Ki	4.48	4.48	33300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	15000.0	nM	4.82	Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin...	12014951
Adenosine receptor A1	Ki	=	17700.0	nM	4.75	Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H...	12014951
Adenosine receptor A2b	Ki	=	18700.0	nM	4.73	Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HE...	12014951
Adenosine receptor A2a	Ki	=	33300.0	nM	4.48	Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.	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

Data from ChEMBL 36 via Core Engine