ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL167150
CHEMBL167150
Compound Name TRICHLORFON
ChEMBL Synonyms DETF | Metrifonate | Trichlorfon | BAYER-L-1359 | Metriphonate
Max Phase 0
Trade Names
Molecular Formula C4H8Cl3O4P

Additional synonyms for CHEMBL167150 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COP(=O)(OC)C(O)C(Cl)(Cl)Cl
Standard InChI InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3
Standard InChI Key NFACJZMKEDPNKN-UHFFFAOYSA-N

Molecule Features

CHEMBL167150 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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 9 structural alerts for CHEMBL167150. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL167150

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 CHEMBL167150. 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
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.782
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.553
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.315
CHEMBL3338 Squalene synthetase Homo sapiens 0.201

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.644
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.270

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
257.4 255.9226 0.75 4 65.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.3 - .49 .49 0 12 0.6

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P02 - ANTHELMINTICS
P02B - ANTITREMATODALS
P02BB - Organophosphorous compounds
P02BB01 - metrifonate

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B64 - TRICHLORFON
ChemSpider ChemSpider:NFACJZMKEDPNKN-UHFFFAOYSA-N
PubChem SID: 104171375 SID: 144204394 SID: 144208805 SID: 144211177 SID: 26752327 SID: 855564

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL167150



ACToR 52-68-6 37333-09-8
BindingDB 50286920
ChEBI 6908
eMolecules 510301
IBM Patent System 32BC445F79AD0C42349861ED8436193C
KEGG Ligand C07971
LINCS LSM-4995
Mcule MCULE-8125791587
MolPort MolPort-001-797-006
Nikkaji J2.309D
NMRShiftDB 30096993
PubChem 5853
PubChem: Drugs of the Future 12014500
PubChem: Thomson Pharma 14823656
SureChEMBL SCHEMBL15972

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