GPCRdb

caffeine

Agent/drug
Bioactivity

caffeine

SMILES	Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey	RYYVLZVUVIJVGH-UHFFFAOYSA-N

Chemical Properties

Hydrogen bond acceptors	6
Hydrogen bond donors	0
Rotatable bonds	0
Molecular weight (Da)	194.1

Database connections

PubChem Guide To Pharmacology ChEMBL_compound_ids DrugBank Drug Central PubChem GPCRdb
Structure pdb	3RFM 5MZP
Ligand site mutations	A₁ A_2A

Search:

Receptor					Activity				Source

Protein	Gene	Species	Family	Class	Type	Min	Avg	Max	Database

A₁	AA1R	Human	Adenosine	A	pKi	4.35	4.66	4.97	Guide to Pharmacology
A₁	AA1R	Rat	Adenosine	A	pKi	4.36	4.38	4.39	Guide to Pharmacology
A₁	AA1R	Rat	Adenosine	A	pKi	4.23	4.45	4.77	ChEMBL
A₁	AA1R	Rat	Adenosine	A	pKi	4.39	4.87	5.00	PDSP Ki database
A₁	AA1R	Bovine	Adenosine	A	pKi	5.00	5.00	5.00	PDSP Ki database
A₁	AA1R	Human	Adenosine	A	pKi	4.35	4.84	5.00	PDSP Ki database
A₁	AA1R	Human	Adenosine	A	pKi	8.30	8.30	8.30	Drug Central
A₁	AA1R	Rat	Adenosine	A	pKi	8.32	8.32	8.32	Drug Central
A₁	AA1R	Guinea pig	Adenosine	A	pKi	8.40	8.40	8.40	Drug Central
A₁	AA1R	Bovine	Adenosine	A	pKi	8.34	8.34	8.34	Drug Central
A₁	AA1R	Human	Adenosine	A	pKd	4.35	4.35	4.35	ChEMBL
A₁	AA1R	Human	Adenosine	A	pKi	4.30	4.48	4.97	ChEMBL
A₁	AA1R	Guinea pig	Adenosine	A	pKi	4.00	4.00	4.00	ChEMBL
A₁	AA1R	Bovine	Adenosine	A	pKi	4.54	4.54	4.54	ChEMBL
A_2A	AA2AR	Guinea pig	Adenosine	A	pKi	4.10	4.25	4.30	ChEMBL
A_2A	AA2AR	Rat	Adenosine	A	pKi	4.30	4.51	5.03	ChEMBL
A_2A	AA2AR	Human	Adenosine	A	pKi	4.30	4.73	5.61	ChEMBL
A_2A	AA2AR	Human	Adenosine	A	pKd	4.60	4.93	5.26	ChEMBL
A_2A	AA2AR	Human	Adenosine	A	pKi	4.63	4.85	5.00	PDSP Ki database
A_2A	AA2AR	Rat	Adenosine	A	pKi	4.48	4.49	4.49	PDSP Ki database

Showing 1 to 20 of 39 entries

Search:

Receptor					Activity				Source

Protein	Gene	Species	Family	Class	Type	Min	Avg	Max	Database

A₁	AA1R	Human	Adenosine	A	pIC50	4.97	4.97	4.97	ChEMBL
A_2A	AA2AR	Human	Adenosine	A	pIC50	4.69	4.86	5.02	ChEMBL
A_2B	AA2BR	Human	Adenosine	A	pIC50	4.98	4.98	4.98	ChEMBL
A₃	AA3R	Human	Adenosine	A	pIC50	4.88	4.88	4.88	ChEMBL
M₁	ACM1	Rat	Acetylcholine (muscarinic)	A	Potency	7.45	7.45	7.45	ChEMBL

Showing 1 to 5 of 5 entries

caffeine

Drug properties

Molecular type	Small molecule
Physiological/Surrogate	Surrogate
Approved drug	Yes

Distribution across phases (no. indications)

Phase I 8

Phase II 20

Phase III 40

Phase IV 20

Database connections

PubChem Guide To Pharmacology ChEMBL_compound_ids DrugBank Drug Central PubChem GPCRdb
Structure pdb	3RFM 5MZP
Ligand site mutations	A₁ A_2A

Sankey plot

Drug Information

Search:

Target					Disease

Gene	Protein	Receptor family	Ligand type	Class	Name	Phase	ICD11	ATC	Association score

AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Alcohol dependence, unspecified	1	6C40.2Z	D11A, V04C, N06B, R03D	0.037
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Apnoea	4	MD11.0	D11A, V04C, N06B, R03D	0.577
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Asphyxia	3	MD11.1	D11A, V04C, N06B, R03D	0.277
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Cerebral ischaemia, unspecified	1	8B1Z	D11A, V04C, N06B, R03D	0.046
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Cervical spine pain	3	ME84.0	D11A, V04C, N06B, R03D	0.259
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Cocaine dependence, unspecified	3	6C45.2Z	D11A, V04C, N06B, R03D	0.392
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Headache, not elsewhere classified	3	MB4D	D11A, V04C, N06B, R03D	0.549
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Injury of spinal cord, level unspecified	2	ND51.2	D11A, V04C, N06B, R03D	0.038
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Low back pain, unspecified	3	ME84.2Z	D11A, V04C, N06B, R03D	0.259
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Lower limb atherosclerosis	3	BD40.0	D11A, V04C, N06B, R03D	0.259
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Migraine with aura, unspecified	4	8A80.1Z	D11A, V04C, N06B, R03D	0.259
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Migraine without aura	4	8A80.0	D11A, V04C, N06B, R03D	0.259
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Migraine, unspecified	4	8A80.Z	D11A, V04C, N06B, R03D	0.608
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Narcolepsy, unspecified	2	7A20.Z	D11A, V04C, N06B, R03D	0.037
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Other specified disorders of teeth and supporting structures	3	DA0A.Y	D11A, V04C, N06B, R03D	0.259
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Pain, unspecified	4	MG3Z	D11A, V04C, N06B, R03D	0.575
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Paralytic ileus	2	DA93.0	D11A, V04C, N06B, R03D	0.094
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Parkinson disease, unspecified	3	8A00.0Z	D11A, V04C, N06B, R03D	0.291
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Retinopathy of prematurity	2	9B71.3	D11A, V04C, N06B, R03D	0.094
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Spinal pain, unspecified	3	ME84.Z	D11A, V04C, N06B, R03D	0.259

Showing 1 to 20 of 85 entries

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caffeine

caffeine

Chemical Properties

Database connections

Bioactivities

caffeine

Drug properties

Distribution across phases (no. indications)

Database connections

Sankey plot

Drug Information