Compound Detail

CHEMBL1250

1-METHYLXANTHINE

Enter ChEMBL ID:

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

Cn1c(=O)[nH]c2[nH]cnc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1250
Name	1-METHYLXANTHINE
Phase	Preclinical
Structure Type	MOL
InChI Key	MVOYJPOZRLFTCP-UHFFFAOYSA-N

1-Methylxanthine

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

166.1

MW (Da)

-1.05

ALogP

HBA

HBD

83.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 11 meas. best 5.72

EC50 1 meas. best 4.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine A2 receptor CHEMBL2094257	Ki	5.72	5.72	1900.0	1
Adenosine A2 receptor CHEMBL2094117	Ki	5.18	4.6133	6600.0	3
Adenosine receptor A1 CHEMBL318	Ki	5.05	4.675	9000.0	4
Adenosine receptor A1 CHEMBL2304404	Ki	4.94	4.94	11500.0	1
Adenosine receptor A2a CHEMBL2605	Ki	4.17	4.17	67100.0	1
Adenosine receptor A2a CHEMBL251	EC50	4.12	4.12	75900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine A2 receptor	Ki	=	1900.0	nM	5.72	Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla...	2724296
Adenosine A2 receptor	Ki	=	6600.0	nM	5.18	Inhibition of adenosine stimulated accumulation of cyclic AMP at Adenosine A2 re...	3172141
Adenosine receptor A1	Ki	=	9000.0	nM	5.05	Binding of 1 nM [3H]CHA to Adenosine A1 receptor of rat cerebral cortical membra...	3172141
Adenosine receptor A1	Ki	=	11500.0	nM	4.94	Affinity against adenosine A1 receptor in the brain membranes by the displacemen...	1331453
Adenosine receptor A1	Ki	=	17000.0	nM	4.77	Inhibition of 1 nM [3H]- N6- (phenylisopropyl) adenosine binding to Adenosine A1...	2724296
Adenosine receptor A1	Ki	=	36000.0	nM	4.44	Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [...	8230124
Adenosine receptor A1	Ki	=	36000.0	nM	4.44	Binding affinity to A1 adenosine receptor from rat cortical membrane in presence...	8182711
Adenosine A2 receptor	Ki	=	47000.0	nM	4.33	Binding affinity against Adenosine A2 receptor in rat striatal membranes using [...	8230124
Adenosine A2 receptor	Ki	=	47000.0	nM	4.33	Binding affinity to A2 adenosine receptor from rat striatal membrane in presence...	8182711
Adenosine receptor A2a	Ki	=	67100.0	nM	4.17	Affinity against adenosine A2 receptor in the brain membranes measured by the di...	1331453
Adenosine receptor A2a	EC50	=	75900.0	nM	4.12	Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c...	1331453

PubMed	DOI	Target Context	# Activities
34115934	10.1021/acs.jmedchem.1c00733	Nuclear receptor subfamily 2 group E member 1	3
1331453	10.1021/jm00100a008	Adenosine receptor A2a	2
1331453	10.1021/jm00100a008	Adenosine receptor A1	2
8182711	10.1021/jm00036a019	Adenosine receptor A1	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	1
15207706	10.1016/j.bbrc.2004.05.142	Solute carrier family 22 member 6	1
17379526	10.1016/j.bmc.2007.03.010	Xanthine dehydrogenase/oxidase	1
3172141	10.1021/jm00118a032	Adenosine A2 receptor	1
3172141	10.1021/jm00118a032	Adenosine receptor A1	1
8182711	10.1021/jm00036a019	Adenosine receptors; A1 & A2	1
8182711	10.1021/jm00036a019	Adenosine A2 receptor	1
11741482	10.1021/jm9904708	Nucleic Acid	1
2724296	10.1021/jm00126a014	Adenosine A2 receptor	1
2724296	10.1021/jm00126a014	Adenosine receptor A1	1
1331453	10.1021/jm00100a008	Phosphodiesterase 4	1
1331453	10.1021/jm00100a008	Unchecked	1
8230124	10.1021/jm00074a015	Adenosine A2 receptor	1
8230124	10.1021/jm00074a015	Adenosine receptor A1	1
11741482	10.1021/jm9904708	ADMET	1

Data from ChEMBL 36 via Core Engine