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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200468
CHEMBL1200468
Compound Name MALATHION
ChEMBL Synonyms Prioderm | Cythion | Organoderm | OVIDE | MALATHION
Max Phase 4 (Approved)
Trade Names MALATHION | OVIDE | Organoderm | Cythion | Prioderm
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 DailyMed 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 0.992
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.948
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.925
CHEMBL3691 Autotaxin Homo sapiens 0.894
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.889
CHEMBL2714 Pepsin A Sus scrofa 0.873
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.776
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.708
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.692
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.534
CHEMBL3638356 Membrane metallo-endopeptidase-like 1 Homo sapiens 0.475
CHEMBL4143 Calpain 2 Sus scrofa 0.467
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.459
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.358
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.319
CHEMBL5514 Huntingtin Homo sapiens 0.262
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.237
CHEMBL2392 DNA polymerase beta Homo sapiens 0.226
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.220



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4106 Cathepsin D Bos taurus 0.998
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.834
CHEMBL3691 Autotaxin Homo sapiens 0.787
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.722
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.659
CHEMBL2714 Pepsin A Sus scrofa 0.604
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.433
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.418
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.378
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.365
CHEMBL4123 Neurotensin receptor 1 Homo sapiens 0.232
CHEMBL1926488 Protoporphyrinogen oxidase Homo sapiens 0.202

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
330.4 330.0361 1.79 11 138.26 -


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 0.41

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
ChEBI 6651
DrugBank DB00772
DrugCentral 1626
eMolecules 500877
EPA CompTox Dashboard DTXSID4020791
Human Metabolome Database HMDB0014910
IBM Patent System 473B0AC7B3F119B39018356C57D89AEF
KEGG Ligand C07497
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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