GproteinDb

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

Clinical Trials

Phase I 8

Phase II 20

Phase III 40

Approved Yes

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				Phase

Gene	Protein	Receptor family	Ligand type	Class	Indication name	ICD11	ATC	Association score	Phase	Approved

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

Showing 1 to 20 of 85 entries

Join us

Cite us

Main reference

caffeine

caffeine

Chemical Properties

Database connections

Bioactivities

caffeine

Drug properties

Clinical Trials

Database connections

Sankey plot

Drug Information