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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200569
CHEMBL1200569
Compound Name CAFFEINE, CITRATED
ChEMBL Synonyms CAFFEINE, CITRATED | PEYONA | CAFCIT | CAFFEINE CITRATE
Max Phase 4 (Approved)
Trade Names CAFCIT | CAFFEINE CITRATE | PEYONA
Molecular Formula C14H18N4O9

Additional synonyms for CHEMBL1200569 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2ncn(C)c2C1=O.OC(=O)CC(O)(CC(=O)O)C(=O)O
Standard InChI InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11 ...
Download InChI
Standard InChI Key RCQXSQPPHJPGOF-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200569

Molecule Features

CHEMBL1200569 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adenosine receptor antagonist Adenosine receptor FDA PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Premature BirthD047928EFO:0003917premature birth3ClinicalTrials
Retinopathy of PrematurityD012178EFO:1001158retinopathy of prematurity2ClinicalTrials
Liver DiseasesD008107EFO:0001421liver disease1ClinicalTrials

Clinical Data

ClinicalTrials.gov CAFFEINE, CITRATED
The Cochrane Collaboration CAFFEINE, CITRATED

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 CHEMBL1200569. 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
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 1.000
CHEMBL5185 Glutamate racemase Helicobacter pylori J99 0.999
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.995
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.991
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.982
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.898
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.799
CHEMBL4360 Monocarboxylate transporter 1 Homo sapiens 0.712
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.646
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.645
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.555
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.525
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.506
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.377
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.367
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.210



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL255 Adenosine A2b receptor Homo sapiens 0.998
CHEMBL2592 Adenosine A2b receptor Rattus norvegicus 0.996
CHEMBL5185 Glutamate racemase Helicobacter pylori J99 0.995
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.972
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.907
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.869
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.674
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.636
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.585
CHEMBL4360 Monocarboxylate transporter 1 Homo sapiens 0.497
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.473
CHEMBL3108638 Transcription intermediary factor 1-alpha Homo sapiens 0.401
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.380
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.318

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
194.2 194.0804 -1.03 0 61.82 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .52 -.63 -.63 2 14 0.54

Structural Alerts

There are no structural alerts for CHEMBL1200569

Compound Cross References

ChemSpider ChemSpider:RCQXSQPPHJPGOF-UHFFFAOYSA-N
DailyMed caffeine citrate
PubChem SID: 144203650 SID: 170464929

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200569



ACToR 2406-91-9 69-22-7
eMolecules 6884825
EPA CompTox Dashboard DTXSID5046938
FDA SRS U26EO4675Q
PubChem 6241
PubChem: Thomson Pharma 14853876
SureChEMBL SCHEMBL452067

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