General
Preferred name
THEOBROMINE
Synonyms
Sodium salicylate and theobromine ()
3,7-dimethylxanthine ()
3, 7-Dimethylxanthine ()
PMID28870136-Compound-50 ()
THEOBROMINE SODIUM ACETATE ()
THEOBROMINE CALCIUM SALICYLATE ()
THEOBROMINE SODIUM SALICYLATE ()
Theobromine ()
Santheose ()
Xantheose ()
NSC-5039 ()
Theosalvose ()
FEMA NO. 3591 ()
Theobromine(20%) ()
Diurobromine ()
SC-15090 ()
Theobrominum ()
Diuretin ()
Theophylline sodium acetate ()
Theosalicin ()
Theocalcin ()
Calcium diuretin ()
Theobromine-d6 ()
P&D ID
PD001655
CAS
83-67-0
117490-40-1
Tags
available
drug
drug candidate
Drug indication
Airway obstruction
Asthma
Drug Status
approved
investigational
Max Phase
3.0
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
PRICE
29
DESCRIPTION
Weak adenosine receptor antagonist; weak phosphodiesterase ;inhibitor; diuretic; smooth muscle relaxant
(LOPAC library)
DESCRIPTION
Theobromine is the principle alkaloid in Theobroma cacao and other plants. It is a xanthine alkaloid that is used as a bronchodilator and as a vasodilator. Theobromine is used as a vasodilator, a diuretic, and heart stimulant. Theobromine acts as antagonist at adenosine-receptors.
(Enamine Bioactive Compounds)
DESCRIPTION
Theobromine (3,7-Dimethylxanthine), a xanthine alkaloid, is used as a bronchodilator and as a vasodilator.
(TargetMol Bioactive Compound Library)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
19
AdooQ Bioactive Compound Library
ChEMBL Drugs
Drug Repurposing Hub
DrugBank
DrugCentral
DrugCentral Approved Drugs
DrugMAP Approved Drugs
Enamine Bioactive Compounds
Enamine BioReference Compounds
Ki Database
LOPAC library
MedChem Express Bioactive Compound Library
NPC Screening Collection
Prestwick Chemical Library
ReFrame library
TargetMol Bioactive Compound Library
The Spectrum Collection
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
64
Molecular Weight
180.06
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
1
Rotatable Bonds
0
Ring Count
2
Aromatic Ring Count
2
cLogP
-1.04
TPSA
72.68
Fraction CSP3
0.29
Chiral centers
0.0
Largest ring
6.0
QED
0.56
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Selectivity
A1 > A2
Target
Adenosine Receptor
Endogenous Metabolite
PDE
ADORA1, ADORA2A, PDE4B
MOA
phosphodiesterase inhibitor
Pathway
GPCR/G protein
Metabolism
Neuroscience
Metabolic Enzyme/Protease
Source data
