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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL178862
CHEMBL178862
Compound Name ANETHOLTRITHION
ChEMBL Synonyms ANETHOLE TRITHIONE | ANETHOLTRITHION
Max Phase 0
Trade Names
Molecular Formula C10H8OS3

Additional synonyms for CHEMBL178862 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=CC(=S)SS2
Standard InChI InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6 ...
Download InChI
Standard InChI Key KYLIZBIRMBGUOP-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


CHEMBL178862

Molecule Features

CHEMBL178862 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

Clinical Data

ClinicalTrials.gov ANETHOLTRITHION
The Cochrane Collaboration ANETHOLTRITHION

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 CHEMBL178862. 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
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.739
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.714
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.643
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.593
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.564
CHEMBL2447 Deoxycytidine kinase Homo sapiens 0.461
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.216
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.203



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3378 Tumor necrosis factor receptor R1 Homo sapiens 0.977
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.806
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.731
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.449
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.445
CHEMBL2085 Macrophage migration inhibitory factor Homo sapiens 0.390
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.368
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.317
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.299

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
240.4 239.9737 3.64 2 91.92 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.7 3.7 1 14 0.58

Structural Alerts

There are 10 structural alerts for CHEMBL178862. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A16 - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16A - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16AX - Various alimentary tract and metabolism products
A16AX02 - anethole trithione

ChemSpider ChemSpider:KYLIZBIRMBGUOP-UHFFFAOYSA-N
PubChem SID: 144206028 SID: 170465669 SID: 50112725
Wikipedia Anethole_trithione

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL178862



ACToR 532-11-6
ChEBI 31221
DrugBank DB13853
DrugCentral 218
eMolecules 1985510
EPA CompTox Dashboard DTXSID9046651
FDA SRS QUY32964DJ
IBM Patent System 89EFA11A189AA09DA655AEB5BF1F0A98
LINCS LSM-5969
MolPort MolPort-003-986-933
Nikkaji J33.400F
PubChem 2194
PubChem: Thomson Pharma 14798358
SureChEMBL SCHEMBL225654
ZINC ZINC000000000949

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