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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1114
CHEMBL1114
Compound Name THEOBROMINE
ChEMBL Synonyms THEOBROMINE SODIUM SALICYLATE | THEOPHYLLINE SODIUM ACETATE | THEOSALICIN | THEOBROMINE CALCIUM SALICYLATE | THEOBROMINE SODIUM ACETATE | THEOBROMINE | THEOCIN | THEOCALCIN | Theobromine(20%)
Max Phase 3
Trade Names
Molecular Formula C7H8N4O2

Additional synonyms for CHEMBL1114 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)NC(=O)c2c1ncn2C
Standard InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1- ...
Download InChI
Standard InChI Key YAPQBXQYLJRXSA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1114

Molecule Features

CHEMBL1114 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease3ATC
ATC
BronchitisD0019913ClinicalTrials

Clinical Data

ClinicalTrials.gov THEOBROMINE
The Cochrane Collaboration THEOBROMINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1114. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2366516 Reverse transcriptase Human immunodeficiency virus 1 0.843
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.649
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.546
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.528
CHEMBL4567 Phosphodiesterase 5A Rattus norvegicus 0.517
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.356
CHEMBL3415 Thymidine kinase Human herpesvirus 2 0.256



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.999
CHEMBL2366516 Reverse transcriptase Human immunodeficiency virus 1 0.684
CHEMBL1827 Phosphodiesterase 5A Homo sapiens 0.512
CHEMBL5485 D-amino-acid oxidase Homo sapiens 0.479
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.454
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.356
CHEMBL4567 Phosphodiesterase 5A Rattus norvegicus 0.355
CHEMBL3415 Thymidine kinase Human herpesvirus 2 0.251
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
180.2 180.0647 -1.04 0 72.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.9 .41 -1.06 -1.06 2 13 0.56

Structural Alerts

There are no structural alerts for CHEMBL1114

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA57 - theobromine, combinations

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA07 - theobromine

C - CARDIOVASCULAR SYSTEM
C03 - DIURETICS
C03B - LOW-CEILING DIURETICS, EXCL. THIAZIDES
C03BD - Xanthine derivatives
C03BD01 - theobromine

ChemSpider ChemSpider:YAPQBXQYLJRXSA-UHFFFAOYSA-N
PubChem SID: 11111888 SID: 144203835 SID: 170465487 SID: 26751592 SID: 50104235 SID: 85231258 SID: 856014 SID: 90341332
Wikipedia Theobromine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1114



BindingDB 50014260
Brenda 2761 8001
ChEBI 28946
ChemicalBook CB7753381
DrugBank DB01412
DrugCentral 2618
eMolecules 532231
EPA CompTox Dashboard DTXSID9026132
FDA SRS OBD445WZ5P
Human Metabolome Database HMDB0002825
IBM Patent System DD7AAB349DECF81FF1D0E8E5495698AE A878557EF87D785D22FA73D5DE7A1D07
KEGG Ligand C07480
LINCS LSM-5483
Mcule MCULE-3914097400
Metabolights MTBLC28946
MolPort MolPort-000-514-708
Nikkaji J3.874A
NMRShiftDB 20191230
PDBe 37T
PharmGKB PA451646
PubChem 5429
PubChem: Thomson Pharma 15120610
Rhea 28946
Selleck Theobromine(3,7-Dimethylxanthine)
SureChEMBL SCHEMBL3184
ZINC ZINC000000002151

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YAPQBXQYLJRXSA-UHFFFAOYSA-N spacer
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