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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1086440
CHEMBL1086440
Compound Name TRICLABENDAZOLE
ChEMBL Synonyms TRICLABENDAZOLE
Max Phase 0
Trade Names
Molecular Formula C14H9Cl3N2OS

Additional synonyms for CHEMBL1086440 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
Standard InChI InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)2 ...
Download InChI
Standard InChI Key NQPDXQQQCQDHHW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1086440

Molecule Features

CHEMBL1086440 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 TRICLABENDAZOLE
The Cochrane Collaboration TRICLABENDAZOLE

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 CHEMBL1086440. 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
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.761
CHEMBL2577 Sodium/hydrogen exchanger 1 Rattus norvegicus 0.471
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.298
CHEMBL2014 Nociceptin receptor Homo sapiens 0.254
CHEMBL4937 Casein kinase I epsilon Homo sapiens 0.230

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3721 Cytochrome P450 2C8 Homo sapiens 0.972
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.941
CHEMBL2577 Sodium/hydrogen exchanger 1 Rattus norvegicus 0.557
CHEMBL2014 Nociceptin receptor Homo sapiens 0.436
CHEMBL4937 Casein kinase I epsilon Homo sapiens 0.256
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.252

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
359.7 357.9501 5.98 3 63.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.97 3.65 5.44 5.34 3 21 0.59

Structural Alerts

There are no structural alerts for CHEMBL1086440

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P02 - ANTHELMINTICS
P02B - ANTITREMATODALS
P02BX - Other antitrematodal agents
P02BX04 - triclabendazole

ChemSpider ChemSpider:NQPDXQQQCQDHHW-UHFFFAOYSA-N
PubChem SID: 144205784 SID: 26719864 SID: 26758032 SID: 49681760 SID: 50085431 SID: 85182180
Wikipedia Triclabendazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1086440



ACToR 68786-66-3
BindingDB 58491
ChEBI 94759
DrugBank DB12245
DrugCentral 2734
eMolecules 2425535 902621
EPA CompTox Dashboard DTXSID7043952
FDA SRS 4784C8E03O
IBM Patent System 5A0D171C91CF628182DCC2223926FC25
LINCS LSM-5875
Mcule MCULE-8131756770
MolPort MolPort-002-230-021 MolPort-000-705-689
NIH Clinical Collection SAM001246681
Nikkaji J126.317J
PubChem 50248
PubChem: Drugs of the Future 22395265
PubChem: Thomson Pharma 14876749 14978159
Selleck triclabendazole
SureChEMBL SCHEMBL165712
ZINC ZINC000001444556

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