Theophylline

Representations & DB's id
ChEBI:	CHEBI:28177
ChEMBL:	CHEMBL190
PubChem:	2153
IUPAC:	1,3-dimethyl-7H-purine-2,6-dione
Standard InChI:	InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
Standard InChI Key:	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES:	Cn1c(=O)n(C)c2c(c1=O)nc[nH]2

Molecular propeties
AlogP:	-1.04
Hydrogen bonds acceptors:	5
Hydrogen bonds donors:	1
Rotatable bonds:	0
Number of rings:	2
Molecular Weight:	180.06
Topological polar surface area:	69.3
Number of aromatic rings:	2
Fsp3:	0.286
Number of carbons:	7

Plant sources

Part of plant	Plant name	Ref.
Seed	Camellia sinensis
Leaf	Camellia sinensis

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
Ki	86000 nM	Adenosine A3 receptor	P0DMS8
Ki	6200 nM	Adenosine A1 receptor	P30542
Others	14000 nM	Brain adenylate cyclase 1	Q08828
Ki	86000 nM	Adenosine A3 receptor	P0DMS8
Kd	12000 nM	Adenosine A1 receptor	P30542
Ki	7059 nM	Adenosine A2b receptor	P29275
Ki	0.6 nM	Adenosine A1 receptor	P30542
Ki	0.6 nM	Adenosine A2a receptor	P29274
Ki	14 nM	Adenosine A3 receptor	P0DMS8
Ki	9070 nM	Adenosine A2b receptor	P29275
Ki	86000 nM	Adenosine A3 receptor	P0DMS8
Ki	6200 nM	Adenosine A1 receptor	P30542
Ki	7900 nM	Adenosine A2a receptor	P29274
Ki	9070 nM	Adenosine A2b receptor	P29275
Ki	6920 nM	Adenosine A1 receptor	P30542
Ki	6700 nM	Adenosine A2a receptor	P29274
Ki	22300 nM	Adenosine A3 receptor	P0DMS8
Ki	7900 nM	Adenosine A2a receptor	P29274
Ki	6200 nM	Adenosine A1 receptor	P30542
Ki	86000 nM	Adenosine A3 receptor	P0DMS8
Ki	86000 nM	Adenosine A3 receptor	P0DMS8
Ki	6200 nM	Adenosine A1 receptor	P30542
Ki	7900 nM	Adenosine A2a receptor	P29274
Ki	86000 nM	Adenosine A3 receptor	P0DMS8
Ki	6200 nM	Adenosine A1 receptor	P30542
Ki	7900 nM	Adenosine A2a receptor	P29274
Ki	86000 nM	Adenosine A3 receptor	P0DMS8
Ki	6200 nM	Adenosine A1 receptor	P30542
Ki	7900 nM	Adenosine A2a receptor	P29274
Others	-4.4 %	Solute carrier family 22 member 1	O15245
Ki	6200 nM	Adenosine A1 receptor	P30542
Ki	4200 nM	Adenosine A2a receptor	P29274
Ki	7850 nM	Adenosine A2b receptor	P29275
Ki	52300 nM	Adenosine A3 receptor	P0DMS8
Ki	6700 nM	Adenosine A2a receptor	P29274
Ki	22300 nM	Adenosine A3 receptor	P0DMS8
Ki	9070 nM	Adenosine A2b receptor	P29275
Ki	6770 nM	Adenosine A1 receptor	P30542
Ki	10100 nM	Adenosine A1 receptor	P30542
Ki	18500 nM	Adenosine A2a receptor	P29274
Ki	2700 nM	Adenosine A2b receptor	P29275
Ki	85100 nM	Adenosine A3 receptor	P0DMS8
Ki	9070 nM	Adenosine A2b receptor	P29275
Potency	3162.3 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	3162.3 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	3358.7 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	281.8 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	2511.9 nM	Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8
Ki	10000 nM	Adenosine A2a receptor	P29274
Kd	3162.28 nM	Adenosine A2a receptor	P29274
Potency	1258.9 nM	Geminin	O75496
Potency	42163.2 nM	Nuclear receptor ROR-gamma	P51449
Potency	7079.5 nM	Transcriptional regulator ERG	P11308
Others	-25.5 %	Solute carrier organic anion transporter family member 2B1	O94956
Others	2.5 %	Solute carrier organic anion transporter family member 1B3	Q9NPD5
Others	0.8 %	Solute carrier organic anion transporter family member 1B1	Q9Y6L6
Ki	22300 nM	Adenosine A3 receptor	P0DMS8
Ki	29400 nM	Adenosine A3 receptor	P0DMS8
Ki	1700 nM	Adenosine A2a receptor	P29274
Ki	2030 nM	Adenosine A2a receptor	P29274
Ki	22300 nM	Adenosine A3 receptor	P0DMS8
Ki	6700 nM	Adenosine A2a receptor	P29274
Ki	6770 nM	Adenosine A1 receptor	P30542
Ki	9070 nM	Adenosine A2b receptor	P29275
IC50	75000 nM	PI3-kinase p110-delta subunit	O00329
IC50	300000 nM	PI3-kinase p110-alpha subunit	P42336
IC50	800000 nM	PI3-kinase p110-beta subunit	P42338
IC50	800000 nM	PI3-kinase p110-gamma subunit	P48736
IC50	2904000 nM	PI3-kinase p110-gamma subunit	P48736
Ki	9070 nM	Adenosine A2b receptor	P29275
Ki	6770 nM	Adenosine A1 receptor	P30542
Ki	1710 nM	Adenosine A2a receptor	P29274
Ki	86400 nM	Transmembrane domain-containing protein TMIGD3	P0DMS9

Theophylline

Representations & DB's id

Molecular propeties

Plant sources

In vitro data