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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL111659
CHEMBL111659
Compound Name ALTINICLINE
ChEMBL Synonyms ALTINICLINE MALEATE | SIB-1508Y | ALTINICLINE | SIB-1765F
Max Phase 0
Trade Names
Molecular Formula C12H14N2

Additional synonyms for CHEMBL111659 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC[C@H]1c2cncc(c2)C#C
Standard InChI InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1 ...
Download InChI
Standard InChI Key NUPUDYKEEJNZRG-LBPRGKRZSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL111659

Molecule Features

CHEMBL111659 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Neuronal acetylcholine receptor; alpha4/beta2 agonist Neuronal acetylcholine receptor; alpha4/beta2 PubMed PubMed

Clinical Data

ClinicalTrials.gov ALTINICLINE
The Cochrane Collaboration ALTINICLINE

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 CHEMBL111659. 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
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 0.536
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
186.3 186.1157 2.37 1 16.13 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.83 1.21 .18 1 14 0.63

Structural Alerts

There are 2 structural alerts for CHEMBL111659. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NUPUDYKEEJNZRG-LBPRGKRZSA-N
Wikipedia Altinicline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL111659



ACToR 179120-92-4
BindingDB 50052593
eMolecules 31592689
FDA SRS RJ9V9V09VM
IBM Patent System 7C6300392F76B3F64319462511CE0A95
Nikkaji J763.592C
PubChem 3036156
PubChem: Thomson Pharma 15120726 14772840
SureChEMBL SCHEMBL1155703
ZINC ZINC000003826943

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