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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1410814
CHEMBL1410814
Compound Name TILIQUINOL
ChEMBL Synonyms TILIQUINOL
Max Phase 0
Trade Names
Molecular Formula C10H9NO

Additional synonyms for CHEMBL1410814 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(O)c2ncccc12
Standard InChI InChI=1S/C10H9NO/c1-7-4-5-9(12)10-8(7)3-2-6-11-10/h2-6,12H,1 ...
Download InChI
Standard InChI Key RPVGLMKJGQMQSN-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1410814

Molecule Features

CHEMBL1410814 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 TILIQUINOL
The Cochrane Collaboration TILIQUINOL

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 CHEMBL1410814. 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
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.676
CHEMBL2736 Metabotropic glutamate receptor 4 Homo sapiens 0.491
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.300
CHEMBL5102 Vanilloid receptor Rattus norvegicus 0.292
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.224

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.946
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.646
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.621
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.556
CHEMBL2736 Metabotropic glutamate receptor 4 Homo sapiens 0.473
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.471
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.390
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.364
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.358
CHEMBL5102 Vanilloid receptor Rattus norvegicus 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
159.2 159.0684 2.25 0 33.12 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.33 10.03 2.39 1.4 2 12 0.64

Structural Alerts

There are no structural alerts for CHEMBL1410814

Compound Cross References

ChemSpider ChemSpider:RPVGLMKJGQMQSN-UHFFFAOYSA-N
PubChem SID: 144205695 SID: 170466440 SID: 26757925

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1410814



ACToR 5541-67-3
ChEBI 134789
DrugCentral 2664
eMolecules 7450853
EPA CompTox Dashboard DTXSID3046401
FDA SRS 813OG1OGVG
IBM Patent System A12B88585F8F6DBC0101D7FD32B32EFB
Mcule MCULE-1998544820
MolPort MolPort-003-181-740
Nikkaji J225.009H
PubChem 71208
PubChem: Thomson Pharma 14992308
SureChEMBL SCHEMBL145245
ZINC ZINC000000002171

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