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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105999
CHEMBL2105999
Compound Name ALIBENDOL
ChEMBL Synonyms H 3774 | ALIBENDOL
Max Phase 0
Trade Names
Molecular Formula C13H17NO4

Additional synonyms for CHEMBL2105999 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC=C)cc(C(=O)NCCO)c1O
Standard InChI InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8- ...
Download InChI
Standard InChI Key UMJHTFHIQDEGKB-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105999

Molecule Features

CHEMBL2105999 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 ALIBENDOL
The Cochrane Collaboration ALIBENDOL

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 CHEMBL2105999. 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
CHEMBL4633 Voltage-gated potassium channel subunit Kv1.3 Homo sapiens 0.991
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.694
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.616
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.515
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.324

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4633 Voltage-gated potassium channel subunit Kv1.3 Homo sapiens 0.997
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.668
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.547
CHEMBL2366 Trypsin Sus scrofa 0.302
CHEMBL288 Phosphodiesterase 4D Homo sapiens 0.269

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
251.3 251.1158 0.85 6 78.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.59 - 1.52 1.49 1 18 0.65

Structural Alerts

There are 3 structural alerts for CHEMBL2105999. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UMJHTFHIQDEGKB-UHFFFAOYSA-N
PubChem SID: 170466533 SID: 174006764 SID: 26758051

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105999



ACToR 26750-81-2
ChEBI 135023
ChemicalBook CB0108681
DrugCentral 117
eMolecules 901352
EPA CompTox Dashboard DTXSID4046490
FDA SRS A8CO1VZK2Z
MolPort MolPort-003-986-690
Nikkaji J10.432I
PubChem 71916
PubChem: Thomson Pharma 15342798
Selleck alibendol
SureChEMBL SCHEMBL25070
ZINC ZINC000001842915

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