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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104457
CHEMBL2104457
Compound Name CITIOLONE
ChEMBL Synonyms CITIOLONE
Max Phase 0
Trade Names
Molecular Formula C6H9NO2S

Additional synonyms for CHEMBL2104457 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)NC1CCSC1=O
Standard InChI InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7 ...
Download InChI
Standard InChI Key NRFJZTXWLKPZAV-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


CHEMBL2104457

Molecule Features

CHEMBL2104457 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CITIOLONE
The Cochrane Collaboration CITIOLONE

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 CHEMBL2104457. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5351 Transcriptional activator protein luxR Aliivibrio fischeri 0.934
CHEMBL5865 Transcriptional activator protein traR Agrobacterium tumefaciens 0.896
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.249
CHEMBL4829 Acetyl-CoA carboxylase 2 Homo sapiens 0.240

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
159.2 159.0354 0.15 1 46.17 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.35 -.35 0 10 0.59

Structural Alerts

There are 3 structural alerts for CHEMBL2104457. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A05 - BILE AND LIVER THERAPY
A05B - LIVER THERAPY, LIPOTROPICS
A05BA - Liver therapy
A05BA04 - citiolone

ChemSpider ChemSpider:NRFJZTXWLKPZAV-UHFFFAOYSA-N
PubChem SID: 144204941 SID: 144206897 SID: 170466625

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104457



ACToR 17896-21-8 1195-16-0 8061-59-4
ChEBI 94403
ChemicalBook CB1423080
DrugCentral 665
eMolecules 474741
EPA CompTox Dashboard DTXSID0045888
IBM Patent System 0BBCCC5FF288A072CC8D839E13693441
LINCS LSM-5089
Mcule MCULE-3189072897
MolPort MolPort-000-395-703
Nikkaji J7.308C
PubChem 14520
PubChem: Thomson Pharma 15146976
SureChEMBL SCHEMBL364495

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