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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL347698
CHEMBL347698
Compound Name FENITROTHION
ChEMBL Synonyms FENITROTHION
Max Phase 0
Trade Names
Molecular Formula C9H12NO5PS

Additional synonyms for CHEMBL347698 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COP(=S)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-]
Standard InChI InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2) ...
Download InChI
Standard InChI Key ZNOLGFHPUIJIMJ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL347698

Molecule Features

CHEMBL347698 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 FENITROTHION
The Cochrane Collaboration FENITROTHION

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 CHEMBL347698. 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
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.998
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.996
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.995
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.992
CHEMBL5514 Huntingtin Homo sapiens 0.992
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.991
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.990
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.990
CHEMBL5774 Monoglyceride lipase Mus musculus 0.986
CHEMBL2392 DNA polymerase beta Homo sapiens 0.985
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.980
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.962
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.936
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.931
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.815
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.807
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.803
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.795
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.628
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.596



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.999
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.999
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.997
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.996
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.988
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.988
CHEMBL5514 Huntingtin Homo sapiens 0.986
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.985
CHEMBL4143 Calpain 2 Sus scrofa 0.979
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 0.974
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.964
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.961
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.952
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.943
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.929
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.920
CHEMBL2392 DNA polymerase beta Homo sapiens 0.908
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.892
CHEMBL5774 Monoglyceride lipase Mus musculus 0.887
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.792

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
277.2 277.0174 2.8 5 70.83 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.34 3.34 1 17 0.47

Structural Alerts

There are 11 structural alerts for CHEMBL347698. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B25 - FENITROTHION
ChemSpider ChemSpider:ZNOLGFHPUIJIMJ-UHFFFAOYSA-N
PubChem SID: 144211223 SID: 26753132 SID: 29217949
Wikipedia Fenitrothion

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL347698



ACToR 122-14-5
ChEBI 34757
eMolecules 508495
EPA CompTox Dashboard DTXSID4032613
FDA SRS W8M4X3Y7ZY
Human Metabolome Database HMDB0041893
IBM Patent System B5D8F881F5D0BBF3712653EB6B7352A3
KEGG Ligand C14442
MolPort MolPort-003-933-008
PubChem 31200
PubChem: Thomson Pharma 15491718
SureChEMBL SCHEMBL26916
ZINC ZINC000000001434

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