Compound Detail

CHEMBL106265

8-CYCLOPENTYLTHEOPHYLLINE

Enter ChEMBL ID:

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

Cn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL106265
Name	8-CYCLOPENTYLTHEOPHYLLINE
Phase	Preclinical
Structure Type	MOL
InChI Key	SCVHFRLUNIOSGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

248.3

MW (Da)

0.62

ALogP

HBA

HBD

72.7

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 11 meas. best 9.34

IC50 1 meas. best 9.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	9.34	8.22	0.5	4
Unchecked CHEMBL612545	IC50	9.33	9.33	0.5	1
Adenosine receptor A1 CHEMBL4975	Ki	9.3	9.3	0.5	1
Adenosine A2 receptor CHEMBL2094117	Ki	8.41	6.7233	3.9	3
Adenosine receptor A1 CHEMBL2304404	Ki	7.02	7.02	95.0	1
Adenosine A2 receptor CHEMBL2094257	Ki	6.85	6.85	140.0	1
Adenosine receptor A3 CHEMBL256	Ki	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	0.46	nM	9.34	Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor	2258897
Unchecked	IC50	=	0.47	nM	9.33	Inhibition of Adenylate Cyclase in Rat adipocytes	2258897
Adenosine receptor A1	Ki	=	0.5	nM	9.3	Binding affinity towards adenosine A1 receptor of bovine brain membrane using [3...	10737748
Adenosine A2 receptor	Ki	=	3.9	nM	8.41	Binding of Adenosine A2 receptor in whole rat brain membrane using [3H]CHA as a ...	2258897
Adenosine receptor A1	Ki	=	11.0	nM	7.96	Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi...	1738138
Adenosine receptor A1	Ki	=	10.9	nM	7.96	Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1...	2754711
Adenosine receptor A1	Ki	=	24.0	nM	7.62	Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ...	2724296
Adenosine receptor A1	Ki	=	95.0	nM	7.02	Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes...	1501234
Adenosine A2 receptor	Ki	=	140.0	nM	6.85	Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla...	2724296
Adenosine A2 receptor	Ki	=	1200.0	nM	5.92	Binding affinity against adenosine A2 receptor in rat striatal membranes using N...	1501234
Adenosine receptor A3	Ki	=	1300.0	nM	5.89	Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells u...	10737748
Adenosine A2 receptor	Ki	=	1440.0	nM	5.84	Inhibition of binding of [3H]5'-(N-ethylcarbamoyl)-adenosine to adenosine A2 rec...	2754711

PubMed	DOI	Target Context	# Activities
1501234	10.1021/jm00094a022	Rattus norvegicus	18
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
10737748	10.1021/jm991096e	Adenosine receptor A2a	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	1
17417631	10.1038/nchembio873	Unchecked	1
2754711	10.1021/jm00128a031	Adenosine receptors; A1 & A2	1
2754711	10.1021/jm00128a031	Adenosine A2 receptor	1
2754711	10.1021/jm00128a031	Adenosine receptor A1	1
1738138	10.1021/jm00081a001	Adenosine receptors; A1 & A2	1
1738138	10.1021/jm00081a001	Adenosine A2 receptor	1
1738138	10.1021/jm00081a001	Adenosine receptor A1	1
10737748	10.1021/jm991096e	Adenosine receptor A3	1
2258897	10.1021/jm00174a004	Adenosine receptor A1	1
10737748	10.1021/jm991096e	Adenosine receptor A1	1
2724296	10.1021/jm00126a014	Adenosine A2 receptor	1
2724296	10.1021/jm00126a014	Adenosine receptor A1	1
1501234	10.1021/jm00094a022	Adenosine receptors; A1 & A2	1
1501234	10.1021/jm00094a022	Adenosine A2 receptor	1
1501234	10.1021/jm00094a022	Adenosine receptor A1	1
2258897	10.1021/jm00174a004	Unchecked	1

Data from ChEMBL 36 via Core Engine