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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL331743
CHEMBL331743
Compound Name DIXANTHOGEN
ChEMBL Synonyms NSC-402561 | DIEXANTHOGEN | DIXANTHOGEN | DIETHYLDIXANTHOGEN
Max Phase 0
Trade Names
Molecular Formula C6H10O2S4

Additional synonyms for CHEMBL331743 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=S)SSC(=S)OCC
Standard InChI InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3
Standard InChI Key FVIGODVHAVLZOO-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


CHEMBL331743

Molecule Features

CHEMBL331743 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
ECTOPARASITIC INFESTATIONSD004478EFO:0001067PARASITIC INFECTION4ATC

Clinical Data

ClinicalTrials.gov DIXANTHOGEN
The Cochrane Collaboration DIXANTHOGEN

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 CHEMBL331743. 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
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.972
CHEMBL3318 Tyrosinase Agaricus bisporus 0.947
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 0.929
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.914
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.790
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.771
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.757
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.741
CHEMBL5514 Huntingtin Homo sapiens 0.730
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.663
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.636
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.613
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.592
CHEMBL2392 DNA polymerase beta Homo sapiens 0.523
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.459
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.447
CHEMBL4143 Calpain 2 Sus scrofa 0.396
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.374
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.341
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.313



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.855
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.766
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 0.564
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.538
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.503
CHEMBL3318 Tyrosinase Agaricus bisporus 0.482
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.471
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.415
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.415
CHEMBL5514 Huntingtin Homo sapiens 0.402
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.340
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.320
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.310
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.255
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.221

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
242.4 241.9564 4.74 7 133.24 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.38 3.38 0 12 0.47

Structural Alerts

There are 16 structural alerts for CHEMBL331743. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AA - Sulfur containing products
P03AA01 - dixanthogen

ChemSpider ChemSpider:FVIGODVHAVLZOO-UHFFFAOYSA-N
PubChem SID: 144212544 SID: 29216271
Wikipedia Dixanthogen

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL331743



ACToR 502-55-6
ChEBI 82241
DrugCentral 3163
eMolecules 747328
EPA CompTox Dashboard DTXSID2041672
FDA SRS RN4CQ46FDM
IBM Patent System 6843A77DE8EA92814984DCD07146C1F7
KEGG Ligand C19120
Mcule MCULE-1735556091
Nikkaji J86.098K
PubChem 10404
PubChem: Thomson Pharma 15465103
SureChEMBL SCHEMBL37053
ZINC ZINC000001595003

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