ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL463210
CHEMBL463210
Compound Name CHLORPYRIFOS
ChEMBL Synonyms CHLORPYRIFOS
Max Phase 0
Trade Names
Molecular Formula C9H11Cl3NO3PS

Additional synonyms for CHEMBL463210 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
Standard InChI InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10 ...
Download InChI
Standard InChI Key SBPBAQFWLVIOKP-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL463210

Molecule Features

CHEMBL463210 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 CHLORPYRIFOS
The Cochrane Collaboration CHLORPYRIFOS

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 CHEMBL463210. 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
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.986
CHEMBL5774 Monoglyceride lipase Mus musculus 0.441

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.931
CHEMBL5774 Monoglyceride lipase Mus musculus 0.495
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.462

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
350.6 348.9263 4.6 6 82.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5 5 1 18 0.55

Structural Alerts

There are 12 structural alerts for CHEMBL463210. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B9 - CHLORPYRIFOS
ChemSpider ChemSpider:SBPBAQFWLVIOKP-UHFFFAOYSA-N
PubChem SID: 144209581 SID: 144210468 SID: 17389921 SID: 26747367 SID: 26753019 SID: 26753020 SID: 26753021 SID: 49731957
Wikipedia Chlorpyrifos

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL463210



ACToR 2921-88-2 12768-48-8
Atlas chlorpyrifos
BindingDB 74063
Brenda 1806 101825 44604
ChEBI 34631
eMolecules 508491
EPA CompTox Dashboard DTXSID4020458
FDA SRS JCS58I644W
Human Metabolome Database HMDB0041856
IBM Patent System EF642D24B6ECB6B3A6104C349440BC77
KEGG Ligand C14322
MolPort MolPort-003-665-453
Nikkaji J3.041D
NMRShiftDB 20208226
PubChem 2730
PubChem: Thomson Pharma 14754237
SureChEMBL SCHEMBL21680
ZINC ZINC000000608250

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