theophylline


SMILES Cn1c(=O)n(C)c2c(c1=O)[nH]cn2
InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Chemical properties

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

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 7INC 7IOF 7ION 7IOR 7IPF 5MZJ 7INA 7INB 7IND 7INE 7INF 7ING 7INH 7INJ 7INK 7INM 7INN 7INO 7INP 7INQ 7INR 7INT 7INU 7INV 7INW 7INX 7INY 7INZ 7IO0 7IO1 7IO2 7IO3 7IO4 7IO5 7IO6 7IO7 7IO8 7IO9 7IOA 7IOB 7IOC 7IOD 7IOE 7IOG 7IOH 7IOI 7IOJ 7IOK 7IOL 7IOM 7IOO 7IOP 7IOQ 7IOS 7IOT 7IOU 7IOV 7IOW 7IOX 7IOY 7IOZ 7IP0 7IP1 7IP2 7IP3 7IP4 7IP5 7IP6 7IP7 7IP8 7IP9 7IPA 7IPB 7IPC 7IPD 7IPE 7IPG 8A2O 8PWN
Ligand site mutations A1 A2A

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKi 4.9 5.05 5.2 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 5.17 5.49 5.8 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 4.13 4.59 5.04 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 4.06 4.36 4.65 Guide to Pharmacology
A1 AA1R Rat Adenosine A pKi 4.85 4.96 5.06 Guide to Pharmacology
A2B AA2BR Mouse Adenosine A pKi 5.25 5.25 5.25 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 4.0 4.04 4.07 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 4.6 4.63 4.66 Guide to Pharmacology
A2A AA2AR Guinea pig Adenosine A pKi 4.78 4.84 4.89 ChEMBL
A2B AA2BR Rat Adenosine A pKi 4.82 4.82 4.82 ChEMBL
A1 AA1R Guinea pig Adenosine A pKi 4.64 4.76 5.01 ChEMBL
A3 AA3R Rat Adenosine A pKi 4.0 4.04 4.07 ChEMBL
A1 AA1R Bovine Adenosine A pKi 4.7 5.29 5.42 ChEMBL
A2A AA2AR Rat Adenosine A pKi 4.6 4.77 5.17 ChEMBL
A1 AA1R Rat Adenosine A pKi 4.58 4.99 6.16 ChEMBL
A2B AA2BR Human Adenosine A pKi 5.04 5.09 5.57 ChEMBL
A3 AA3R Human Adenosine A pKi 4.06 4.5 7.85 ChEMBL
A1 AA1R Human Adenosine A pKi 5.0 5.37 9.22 ChEMBL
A1 AA1R Human Adenosine A pKd 4.92 4.92 4.92 ChEMBL
A2A AA2AR Human Adenosine A pKi 4.6 5.38 9.22 ChEMBL
A2A AA2AR Human Adenosine A pKd 5.44 5.58 5.79 ChEMBL
A2A AA2AR Human Adenosine A pKi 8.04 8.04 8.04 Drug Central
A2B AA2BR Human Adenosine A pKi 8.25 8.25 8.25 Drug Central
A1 AA1R Rat Adenosine A pKi 8.21 8.21 8.21 Drug Central
A1 AA1R Guinea pig Adenosine A pKi 8.3 8.3 8.3 Drug Central
A1 AA1R Bovine Adenosine A pKi 8.27 8.27 8.27 Drug Central
A2B AA2BR Mouse Adenosine A pKi 8.28 8.28 8.28 Drug Central
A2B AA2BR Rat Adenosine A pKi 8.32 8.32 8.32 Drug Central
A3 AA3R Rat Adenosine A pKi 8.39 8.39 8.39 Drug Central
A2A AA2AR Guinea pig Adenosine A pKi 8.31 8.31 8.31 Drug Central
A2A AA2AR Rat Adenosine A pKi 8.29 8.29 8.29 Drug Central
A1 AA1R Human Adenosine A pKi 8.04 8.04 8.04 Drug Central
A3 AA3R Human Adenosine A pKi 8.11 8.11 8.11 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Bovine Adenosine A pIC50 4.9 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
A2A AA2AR Human Adenosine A pEC50 4.55 4.55 4.55 ChEMBL
A2A AA2AR Human Adenosine A pIC50 4.92 4.92 4.92 ChEMBL