ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105534
CHEMBL2105534
Compound Name ZOLIMIDINE
ChEMBL Synonyms ZOLIRIDINE | ZOLIMIDINE
Max Phase 0
Trade Names
Molecular Formula C14H12N2O2S

Additional synonyms for CHEMBL2105534 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)c1ccc(cc1)c2cn3ccccc3n2
Standard InChI InChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9 ...
Download InChI
Standard InChI Key VSLIUWLPFRVCDL-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105534

Molecule Features

CHEMBL2105534 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
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease0ATC
Peptic UlcerD010437HP:0004398Peptic ulcer0ATC

Clinical Data

ClinicalTrials.gov ZOLIMIDINE
The Cochrane Collaboration ZOLIMIDINE

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 CHEMBL2105534. 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
CHEMBL230 Cyclooxygenase-2 Homo sapiens 1.000
CHEMBL4102 Cyclooxygenase-2 Ovis aries 1.000
CHEMBL221 Cyclooxygenase-1 Homo sapiens 1.000
CHEMBL5024 Serine-protein kinase ATR Homo sapiens 0.968
CHEMBL4179 c-Jun N-terminal kinase 2 Homo sapiens 0.404

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL230 Cyclooxygenase-2 Homo sapiens 1.000
CHEMBL4102 Cyclooxygenase-2 Ovis aries 1.000
CHEMBL221 Cyclooxygenase-1 Homo sapiens 1.000
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.973
CHEMBL5024 Serine-protein kinase ATR Homo sapiens 0.955
CHEMBL4179 c-Jun N-terminal kinase 2 Homo sapiens 0.602

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
272.3 272.0619 2.4 2 51.44 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.17 2.29 2.27 3 19 0.72

Structural Alerts

There are no structural alerts for CHEMBL2105534

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02B - DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02BX - Other drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD)
A02BX10 - zolimidine

ChemSpider ChemSpider:VSLIUWLPFRVCDL-UHFFFAOYSA-N
PubChem SID: 170466528

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105534



ACToR 1222-57-7
ChEBI 135125
DrugCentral 3661
eMolecules 31849063
EPA CompTox Dashboard DTXSID9057630
FDA SRS YCF001N8QB
IBM Patent System 251AA5D950217CDCF38754AA9A936C5D
Mcule MCULE-6719099147
MolPort MolPort-006-113-112
Nikkaji J7.463B
PubChem 14652
PubChem: Thomson Pharma 14799354
SureChEMBL SCHEMBL932657
ZINC ZINC000000002261

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