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ChEMBL Statistics
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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL463210

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 0.994
CHEMBL5774 Monoglyceride lipase Mus musculus 0.438

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.990
CHEMBL5774 Monoglyceride lipase Mus musculus 0.522
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.332

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

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
BindinDB 74063
ChEBI 34631
eMolecules 508491
FDA SRS JCS58I644W
Human Metabolome Database HMDB41856
IBM Patent System EF642D24B6ECB6B3A6104C349440BC77
IBM Patents EP1354581A1 EP0273549B1 WO2007071609A1 US6683028 EP1704143B1 US7446219 EP1694127A2 EP0816430A3 WO2002090697A1 EP1372391B1 WO2007025239A2 US4822613 WO1995035031A1 US3980799 WO1998051652A1 WO2010128003A2 US20100184757 EP2201841A1 US4781920 WO2006123157A2 US20040068004 EP1277749B1 US20090223408 US20070293550 WO1998018328A1 US20050258288 US6203965 US7674827 US5876994 WO2003020038A1 WO2008112019A2 WO2010022897A2 WO2007080131A2 US20060029743 EP0307501B1 WO2010139656A2 WO2009056300A2 WO2003080576A2 EP0987246A1 WO2003077651A1 WO2005039841A2 WO2001055139A1 EP1662877A1 US5538783 US20090197765 EP1117654A1 EP0942901B1 US20050256000 US20080015244 EP2091323A2 WO2004050644A2 EP1827102A1 US20040173696 EP1328154A1 US7687531 US20060154879 WO1992001378A1 EP0779884B1 EP2125708A1 WO2009060015A1 WO2007048730A1 US20090317468 US20060078686 WO2009077500A2 WO2006125644A1 US20100307101 EP1322608A1 US7319117 US20080108667 EP1365649B1 US20100048404 US7541377 EP0751935A1 US20040152722 US7469519 EP1755613A2 US20080050433 EP1277751B1 EP1237408A2 US20060183639 EP1671967A1 US5763463 US20060253913 EP1860940A1 EP1592699B1 EP2215304A2 EP0431968B1 US20060039870 US4694013 WO1999055774A1 EP1572668A2 US20060270559 US6440440 WO2010134877A1 EP1480516A1 WO2000063207A1 EP2237675A2 WO2002032563A1 US7514464 US5595992
KEGG Ligand C14322
MolPort MolPort-003-665-453
Nikkaji J3.041D
NMRShiftDB 20208226
PubChem 2730
PubChem: Thomson Pharma 14754237
SureChEMBL SCHEMBL21680
ZINC ZINC00608250

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