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Compound Detail

CHEMBL1114

THEOBROMINE
🧪 Phase III
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🧪 Phase III
Cn1cnc2c1c(=O)[nH]c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1114
Name THEOBROMINE
Phase Phase III
Structure Type MOL
InChI Key YAPQBXQYLJRXSA-UHFFFAOYSA-N

Known Names

Diurobromine FEMA NO. 3591 NSC-5039 Santheose SC-15090 Theobromine Theobromine(20%) Theobrominum Theosalvose Xantheose
0
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
10
Known Names
3
Indications

Molecular Properties

180.2
MW (Da)
-1.04
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem sal-

Extended Properties

Molecular Formula C7H8N4O2
MW 180.17
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -1.11

Indications

Bronchial Diseases Cardiovascular Diseases Lung Diseases, Obstructive

ATC Classification

C03BD01
theobromine
Level 1: CARDIOVASCULAR SYSTEM
Level 2: DIURETICS
R03DA07
theobromine
Level 1: RESPIRATORY SYSTEM
Level 2: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA57
theobromine, combinations
Level 1: RESPIRATORY SYSTEM
Level 2: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES

Activity Summary

Ki 5 meas.
IC50 4 meas.

Literature References

PubMed DOI Target Context # Activities
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 3
2213834 10.1021/jm00172a022 Adenosine A2 receptor 3
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
34391892 10.1016/j.bmcl.2021.128318 No relevant target 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
34019396 10.1021/acs.jmedchem.1c00261 Adenosine receptor A1 2
34019396 10.1021/acs.jmedchem.1c00261 Adenosine receptor A2a 2
34019396 10.1021/acs.jmedchem.1c00261 Adenosine receptor A3 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
34019396 10.1021/acs.jmedchem.1c00261 Phosphodiesterase 4 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
20004571 10.1016/j.bmcl.2009.11.017 Unchecked 2
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1

Data from ChEMBL 36 via Core Engine