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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL101326
CHEMBL101326
Compound Name FIPRONIL
ChEMBL Synonyms Fipronil | RM 1601 | MB 46030
Max Phase 0
Trade Names
Molecular Formula C12H4Cl2F6N4OS

Additional synonyms for CHEMBL101326 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1c([S+]([O-])C(F)(F)F)c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N
Standard InChI InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24- ...
Download InChI
Standard InChI Key ZOCSXAVNDGMNBV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL101326

Molecule Features

CHEMBL101326 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

ClinicalTrials.gov FIPRONIL
The Cochrane Collaboration FIPRONIL

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 CHEMBL101326. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4133 Cyclooxygenase-1 Canis lupus familiaris 0.384

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
437.2 435.9387 4.28 2 84.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.98 3.98 2 26 0.71

Structural Alerts

There are 7 structural alerts for CHEMBL101326. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A2 - GABA-GATED CHLORIDE CHANNEL ANTAGONISTS
A22B - PHENYLPYRAZOLES (FIPROLES)
A22B2 - FIPRONIL
ChemSpider ChemSpider:ZOCSXAVNDGMNBV-UHFFFAOYSA-N
PubChem SID: 144204852 SID: 144211431 SID: 170465992 SID: 26747831 SID: 26753714 SID: 26753715 SID: 26753716 SID: 26753717
Wikipedia Fipronil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL101326



ACToR 120068-37-3
BindingDB 50106148
Brenda 143837
ChEBI 83394
ChemicalBook CB7461570
eMolecules 511400
EPA CompTox Dashboard DTXSID4034609
IBM Patent System 9B8E885522A6611ADE0D0344D71B37D5
KEGG Ligand C11099
LINCS LSM-1608
MolPort MolPort-003-666-644
Nikkaji J562.376F
PubChem 3352
PubChem: Thomson Pharma 14807877
SureChEMBL SCHEMBL15088

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