GPCRdb

theophylline

Agent/drug
Bioactivity

theophylline

SMILES	Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIKey	ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Chemical Properties

Hydrogen bond acceptors	5
Hydrogen bond donors	1
Rotatable bonds	0
Molecular weight (Da)	180.1

Database connections

PubChem Guide To Pharmacology ChEMBL_compound_ids DrugBank Drug Central PubChem GPCRdb
Structure pdb	5MZJ 8A2O 8PWN
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	4.90	5.05	5.20	Guide to Pharmacology
A₁	AA1R	Rat	Adenosine	A	pKi	4.85	4.96	5.06	Guide to Pharmacology
A₁	AA1R	Guinea pig	Adenosine	A	pKi	4.64	4.76	5.01	ChEMBL
A₁	AA1R	Bovine	Adenosine	A	pKi	4.70	5.29	5.42	ChEMBL
A₁	AA1R	Rat	Adenosine	A	pKi	4.58	4.99	6.16	ChEMBL
A₁	AA1R	Human	Adenosine	A	pKi	5.00	5.37	9.22	ChEMBL
A₁	AA1R	Human	Adenosine	A	pKd	4.92	4.92	4.92	ChEMBL
A₁	AA1R	Rat	Adenosine	A	pKi	5.00	5.04	5.25	PDSP Ki database
A₁	AA1R	Guinea pig	Adenosine	A	pKi	5.00	5.08	5.15	PDSP Ki database
A₁	AA1R	Bovine	Adenosine	A	pKi	5.00	5.22	5.42	PDSP Ki database
A₁	AA1R	Human	Adenosine	A	pKi	5.17	5.25	5.34	PDSP Ki database
A₁	I3LEN5	Pig	Adenosine	A	pKi	5.22	5.22	5.22	PDSP Ki database
A₁	W5NSY2	Sheep	Adenosine	A	pKi	5.04	5.04	5.04	PDSP Ki database
A₁	AA1R	Human	Adenosine	A	pKi	8.04	8.04	8.04	Drug Central
A₁	AA1R	Rat	Adenosine	A	pKi	8.21	8.21	8.21	Drug Central
A₁	AA1R	Guinea pig	Adenosine	A	pKi	8.30	8.30	8.30	Drug Central
A₁	AA1R	Bovine	Adenosine	A	pKi	8.27	8.27	8.27	Drug Central
A_2A	AA2AR	Human	Adenosine	A	pKi	5.17	5.49	5.80	Guide to Pharmacology
A_2A	AA2AR	Rat	Adenosine	A	pKi	4.60	4.63	4.66	Guide to Pharmacology
A_2A	AA2AR	Guinea pig	Adenosine	A	pKi	4.78	4.84	4.89	ChEMBL

Showing 1 to 20 of 43 entries

Search:

Receptor					Activity				Source

Protein	Gene	Species	Family	Class	Type	Min	Avg	Max	Database

A₁	AA1R	Bovine	Adenosine	A	pIC50	4.90	5.26	5.61	ChEMBL
A₁	AA1R	Rat	Adenosine	A	pIC50	4.55	4.66	4.72	ChEMBL
A₁	AA1R	Human	Adenosine	A	pIC50	4.77	4.77	4.77	ChEMBL
A_2A	AA2AR	Human	Adenosine	A	pIC50	4.92	4.92	4.92	ChEMBL
A_2A	AA2AR	Human	Adenosine	A	pEC50	4.55	4.55	4.55	ChEMBL

Showing 1 to 5 of 5 entries

theophylline

Drug properties

Molecular type	Small molecule
Physiological/Surrogate	Surrogate
Approved drug	Yes

Distribution across phases (no. indications)

Phase I 4

Phase II 16

Phase III 16

Phase IV 12

Database connections

PubChem Guide To Pharmacology ChEMBL_compound_ids DrugBank Drug Central PubChem GPCRdb
Structure pdb	5MZJ 8A2O 8PWN
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	Acute kidney failure, stage unspecified	3	GB60.Z	R03D	0.516
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Asthma	4	CA23	R03D	0.699
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Cardiac arrest, unspecified	2	MC82.Z	R03D	0.095
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Chronic bronchitis, unspecified	4	CA20.1Z	R03D	0.462
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Chronic obstructive pulmonary disease, unspecified	4	CA22.Z	R03D	0.566
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Depressive disorders, unspecified	1	6A7Z	R03D	0.018
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Diseases of the urinary system, unspecified	2	GC2Z	R03D	0.074
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Headache, not elsewhere classified	3	MB4D	R03D	0.549
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Leukaemia, unspecified	2	2B33.4	R03D	0.083
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Other specified effects of air pressure or water pressure	3	NF04.Y	R03D	0.091
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Pseudohypoparathyroidism	2	5A50.1	R03D	0.099
AA1R	A₁ receptor	Adenosine receptors	Nucleotide receptors	A	Respiratory failure	3	CB41	R03D	0.259
AA2AR	A_2A receptor	Adenosine receptors	Nucleotide receptors	A	Acute kidney failure, stage unspecified	3	GB60.Z	R03D	0.516
AA2AR	A_2A receptor	Adenosine receptors	Nucleotide receptors	A	Asthma	4	CA23	R03D	0.602
AA2AR	A_2A receptor	Adenosine receptors	Nucleotide receptors	A	Cardiac arrest, unspecified	2	MC82.Z	R03D	0.096
AA2AR	A_2A receptor	Adenosine receptors	Nucleotide receptors	A	Chronic bronchitis, unspecified	4	CA20.1Z	R03D	0.462
AA2AR	A_2A receptor	Adenosine receptors	Nucleotide receptors	A	Chronic obstructive pulmonary disease, unspecified	4	CA22.Z	R03D	0.552
AA2AR	A_2A receptor	Adenosine receptors	Nucleotide receptors	A	Depressive disorders, unspecified	1	6A7Z	R03D	0.048
AA2AR	A_2A receptor	Adenosine receptors	Nucleotide receptors	A	Diseases of the urinary system, unspecified	2	GC2Z	R03D	0.039
AA2AR	A_2A receptor	Adenosine receptors	Nucleotide receptors	A	Headache, not elsewhere classified	3	MB4D	R03D	0.551

Showing 1 to 20 of 48 entries

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Main reference

theophylline

theophylline

Chemical Properties

Database connections

Bioactivities

theophylline

Drug properties

Distribution across phases (no. indications)

Database connections

Sankey plot

Drug Information