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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1604375
CHEMBL1604375
Compound Name FENTHION
ChEMBL Synonyms PRO-SPOT | TIGUVON | FENTHION | SPOTTON
Max Phase 0
Trade Names
Molecular Formula C10H15O3PS2

Additional synonyms for CHEMBL1604375 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COP(=S)(OC)Oc1ccc(SC)c(C)c1
Standard InChI InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12 ...
Download InChI
Standard InChI Key PNVJTZOFSHSLTO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1604375

Molecule Features

CHEMBL1604375 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 FENTHION
The Cochrane Collaboration FENTHION

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 CHEMBL1604375. 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
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.899
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.685
CHEMBL5514 Huntingtin Homo sapiens 0.428
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.414
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.341
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.337
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.326
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.321
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.282
CHEMBL1075051 Dihydrofolate reductase Bos taurus 0.271



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3394 Tubulin beta chain Bos taurus 0.817
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.573
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.441
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.321
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.310
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.252

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
278.3 278.02 3.61 5 27.69 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.97 3.97 1 16 0.61

Structural Alerts

There are 7 structural alerts for CHEMBL1604375. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B26 - FENTHION
ChemSpider ChemSpider:PNVJTZOFSHSLTO-UHFFFAOYSA-N
PubChem SID: 144204708 SID: 144208793 SID: 144210975 SID: 170466807 SID: 17389877 SID: 26753078 SID: 89854991

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1604375



ACToR 55-38-9
Brenda 2448 94093
ChEBI 34761
eMolecules 501316
EPA CompTox Dashboard DTXSID8020620
FDA SRS BL0L45OVKT
Human Metabolome Database HMDB0033209
IBM Patent System BBD85457114337E24B4B1DCEA70388D9
KEGG Ligand C14420
LINCS LSM-25615
Nikkaji J2.314K
NMRShiftDB 20208630
PubChem 3346
PubChem: Thomson Pharma 14750812
SureChEMBL SCHEMBL26907
ZINC ZINC000000001443

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