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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 Anetholtrithion | Anethole Trithione
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL178862

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
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.662
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.644
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.594
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.504
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.497

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.729
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.650
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.462
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.376
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.314
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.270
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.259

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

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
eMolecules 1985510
FDA SRS QUY32964DJ
IBM Patent System 89EFA11A189AA09DA655AEB5BF1F0A98
IBM Patents US20090281093 US4146499 US20090053309 US20100239667 WO2006089861A2 US7501452 EP2026810A2 EP1871360A1 EP2027852A1 US20030187067 EP1648563A1 WO2007064755A2 EP1648563B1 EP2134347A2 WO1998027970A2 EP1499293A2 EP2155167A2 EP2196221A1 US20040106588 US20060141007 EP1858875A2 WO2006111791A1 US5750560 WO2005011811A1 EP1416915A1 US5202354 US20040170654 US20060194971 US20100092547 US20090306125 EP0234464A1 US20070128284 US20070112026 US20100233278 US20100247644 US6675136 US20090156546 US5096920 WO2008148798A2 WO2003068219A1 EP1399205A2 EP1399206A2 US20040175401 US20100168198 WO2008110585A2 EP1965787A2 EP1474131B1 US5470871 US20050182128
LINCS LSM-5969
MolPort MolPort-003-986-933
Nikkaji J33.400F
PubChem 2194
PubChem: Thomson Pharma 14798358
SureChEMBL SCHEMBL225654
ZINC ZINC00000949

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