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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200468
CHEMBL1200468
Compound Name MALATHION
ChEMBL Synonyms DERBAC-M | Cythion | Organoderm | QUELLADA-M | SULEO-M | OVIDE | MALATHION | PRIODERM
Max Phase 4 (Approved)
Trade Names MALATHION | PRIODERM | OVIDE | QUELLADA-M | Organoderm | DERBAC-M | Cythion | SULEO-M
Molecular Formula C10H19O6PS2

Additional synonyms for CHEMBL1200468 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
Standard InChI InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18, ...
Download InChI
Standard InChI Key JXSJBGJIGXNWCI-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Gene Expression Atlas Compounds
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1200468

Molecule Features

CHEMBL1200468 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Acetylcholinesterase inhibitor Acetylcholinesterase FDA

Clinical Data

ClinicalTrials.gov MALATHION
The Cochrane Collaboration MALATHION

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 CHEMBL1200468. 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
CHEMBL4106 Cathepsin D Bos taurus 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.991
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.958
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.920
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.877
CHEMBL2714 Pepsin A Sus scrofa 0.863
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.859
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.766
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.649
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.569
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.494
CHEMBL4143 Calpain 2 Sus scrofa 0.444
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.443
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.380
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.378
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.339
CHEMBL5514 Huntingtin Homo sapiens 0.249
CHEMBL2392 DNA polymerase beta Homo sapiens 0.234
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.233
CHEMBL3638356 Membrane metallo-endopeptidase-like 1 Homo sapiens 0.216



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4106 Cathepsin D Bos taurus 0.998
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.923
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.703
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.660
CHEMBL2714 Pepsin A Sus scrofa 0.596
CHEMBL4869 Prion protein Homo sapiens 0.562
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.446
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.438
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.427
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.352
CHEMBL4573 Metabotropic glutamate receptor 6 Homo sapiens 0.347
CHEMBL4123 Neurotensin receptor 1 Homo sapiens 0.230
CHEMBL3383 Carboxylesterase Sus scrofa 0.220

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
330.4 330.0361 2.12 9 71.06 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.38 2.38 0 19 0.47

Structural Alerts

There are 9 structural alerts for CHEMBL1200468. 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
P03AX - Other ectoparasiticides, incl. scabicides
P03AX03 - malathion

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B33 - MALATHION
ChemSpider ChemSpider:JXSJBGJIGXNWCI-UHFFFAOYSA-N
DailyMed malathion
PubChem SID: 144214009 SID: 170465311 SID: 17389839 SID: 26753130 SID: 26753131 SID: 50105655
Wikipedia Malathion

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200468



ACToR 121-75-5 11096-67-6
Atlas Malathion
BindingDB 85372
Brenda 147039 1888
DrugBank DB00772
DrugCentral 1626
eMolecules 500877
EPA CompTox Dashboard DTXSID4020791
Human Metabolome Database HMDB0014910
IBM Patent System 473B0AC7B3F119B39018356C57D89AEF
KEGG Ligand C07497
MolPort MolPort-003-665-439
Nikkaji J381F
NMRShiftDB 20209207
PharmGKB PA164748092
PubChem 4004
PubChem: Thomson Pharma 14895285
SureChEMBL SCHEMBL27358

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