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ChEMBL Statistics
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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 0.997
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.994
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.991
CHEMBL5514 Huntingtin Homo sapiens 0.989
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.988
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.987
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.984
CHEMBL5774 Monoglyceride lipase Mus musculus 0.984
CHEMBL2392 DNA polymerase beta Homo sapiens 0.977
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.976
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.974
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.957
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.888
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.860
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.822
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.692
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.682
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.668
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.667
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.605



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.999
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.995
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.995
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.994
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.984
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.983
CHEMBL5514 Huntingtin Homo sapiens 0.981
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.976
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 0.970
CHEMBL4143 Calpain 2 Sus scrofa 0.967
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.950
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.935
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.926
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.900
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.899
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.894
CHEMBL5774 Monoglyceride lipase Mus musculus 0.871
CHEMBL2392 DNA polymerase beta Homo sapiens 0.860
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.830
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.800

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
277.2 277.0174 2.69 5 115.41 -


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 0.46

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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