ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL540
CHEMBL540
Compound Name IMIDAZOLE
ChEMBL Synonyms Imidazole
Max Phase 0
Trade Names
Molecular Formula C3H4N2

Additional synonyms for CHEMBL540 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1c[nH]cn1
Standard InChI InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
Standard InChI Key RAXXELZNTBOGNW-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL540

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
68.1 68.0374 0.41 0 28.68 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.89 7.18 -.1 -.44 1 5 0.47

Structural Alerts

There are no structural alerts for CHEMBL540

Compound Cross References

ChemSpider ChemSpider:RAXXELZNTBOGNW-UHFFFAOYSA-N
PubChem SID: 144208702 SID: 17388974
Wikipedia Imidazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL540



ACToR 116421-26-2
Atlas imidazole
BindingDB 7882
Brenda 470 30085
ChEBI 16069
ChemicalBook CB6460617
DrugBank DB03366
eMolecules 514577
EPA CompTox Dashboard DTXSID2029616
FDA SRS 7GBN705NH1
Human Metabolome Database HMDB0001525
IBM Patent System EC78F43903053C6B1B6F73E0C46E1008 A8C1077BEF10D74A6E820757186B78B9 3E82F221E62BAB319DD9D0C2801967DF
KEGG Ligand C01589
Mcule MCULE-1410806694
MolPort MolPort-000-156-418
Nikkaji J2.566F
NMRShiftDB 10008798
PubChem 795
PubChem: Thomson Pharma 15321012
Rhea 16069
SureChEMBL SCHEMBL897
ZINC ZINC000000901039

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