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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL65567
CHEMBL65567
Compound Name CREATININE
ChEMBL Synonyms CREATININE
Max Phase 3
Trade Names
Molecular Formula C4H7N3O

Additional synonyms for CHEMBL65567 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CC(=O)N=C1N
Standard InChI InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Standard InChI Key DDRJAANPRJIHGJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL65567

Molecule Features

CHEMBL65567 compound icon
Drug Type:Synthetic Small Molecule 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
Rectal NeoplasmsD012004EFO:1000657rectum cancer2ClinicalTrials
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis2ClinicalTrials

Clinical Data

ClinicalTrials.gov CREATININE
The Cochrane Collaboration CREATININE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
113.1 113.0589 -1.23 0 58.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.89 -.8 -.92 0 8 0.43

Structural Alerts

There are no structural alerts for CHEMBL65567

Compound Cross References

ChemSpider ChemSpider:DDRJAANPRJIHGJ-UHFFFAOYSA-N
PubChem SID: 144205069 SID: 170466777 SID: 26749779 SID: 50085985
Wikipedia Creatinine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL65567



ACToR 15231-31-9 60-27-5
Brenda 2015
ChEBI 16737
ChemicalBook CB8672212
DrugBank DB11846
eMolecules 494216 1937952
EPA CompTox Dashboard DTXSID8045987
FDA SRS AYI8EX34EU
Human Metabolome Database HMDB0000562
IBM Patent System 59D5F3F7360DE7CA6F17294343C367D3 7CF807D999B603E1BB14714D4252F352
KEGG Ligand C00791
Mcule MCULE-8832153777
Metabolights MTBLC16737
MolPort MolPort-003-803-357 MolPort-001-779-735
Nikkaji J1.397H
NMRShiftDB 10016981
PubChem 588
PubChem: Thomson Pharma 15146458 16190123
Recon crtn
Rhea 16737
Selleck creatinine
SureChEMBL SCHEMBL16295
ZINC ZINC000000967189

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