Compound Detail

CHEMBL307105

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCn1c(=O)c2c(nc(-c3ccccc3)n2CCCl)n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL307105
Phase	Preclinical
Structure Type	MOL
InChI Key	QITWXKORLMEMBF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.9

MW (Da)

3.09

ALogP

HBA

HBD

61.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	6.16	6.16	691.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.78	5.78	1660.0	1
Adenosine receptor A2b CHEMBL2592	Ki	5.47	5.47	3360.0	1
Adenosine receptor A2a CHEMBL302	Ki	4.78	4.78	16700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	691.0	nM	6.16	Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin...	12014951
Adenosine receptor A1	Ki	=	1660.0	nM	5.78	Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H...	12014951
Adenosine receptor A2b	Ki	=	3360.0	nM	5.47	Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HE...	12014951
Adenosine receptor A2a	Ki	=	16700.0	nM	4.78	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