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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL151803
CHEMBL151803
Compound Name SULBENTINE
ChEMBL Synonyms SULBENTINE | D 47 | DIBENZATHIONE | DIBENZTHION
Max Phase 0
Trade Names
Molecular Formula C17H18N2S2

Additional synonyms for CHEMBL151803 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES S=C1SCN(Cc2ccccc2)CN1Cc3ccccc3
Standard InChI InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-2 ...
Download InChI
Standard InChI Key QFVAWNPSRQWSDU-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


CHEMBL151803

Molecule Features

CHEMBL151803 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 SULBENTINE
The Cochrane Collaboration SULBENTINE

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 CHEMBL151803. 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
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.937
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.918
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.894
CHEMBL2392 DNA polymerase beta Homo sapiens 0.822
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.730
CHEMBL3198 Acetylcholinesterase Mus musculus 0.714
CHEMBL5514 Huntingtin Homo sapiens 0.581
CHEMBL5558 Voltage-gated T-type calcium channel alpha-1I subunit Homo sapiens 0.538
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.532
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.519
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.470
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.448
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.439
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.418
CHEMBL2622 Aldose reductase Rattus norvegicus 0.414
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.391
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 0.386
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.338
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.291
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 0.256



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.980
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.963
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.862
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.847
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.845
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.835
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.833
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.782
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.594
CHEMBL5514 Huntingtin Homo sapiens 0.550
CHEMBL2967 Dopamine D1 receptor Bos taurus 0.426
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.360
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.345
CHEMBL2392 DNA polymerase beta Homo sapiens 0.323
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.312
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.265
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.246
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.240

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
314.5 314.0911 3.94 4 6.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.96 3.9 3.9 2 21 0.79

Structural Alerts

There are 3 structural alerts for CHEMBL151803. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE09 - sulbentine

ChemSpider ChemSpider:QFVAWNPSRQWSDU-UHFFFAOYSA-N
PubChem SID: 144205485 SID: 29216291 SID: 50085920

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL151803



ACToR 350-12-9
BindingDB 50084132
ChEBI 31477
DrugCentral 3557
eMolecules 1101134
EPA CompTox Dashboard DTXSID7046257
FDA SRS D0NR12WK9J
IBM Patent System AFAEDAD56F25105352600A08B5689F73
KEGG Ligand C12767
Mcule MCULE-7852563562
MolPort MolPort-001-835-105
Nikkaji J5.690A
PubChem 67686
PubChem: Thomson Pharma 14899060
SureChEMBL SCHEMBL155101
ZINC ZINC000019909326

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