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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127071
CHEMBL127071
Compound Name POZANICLINE
ChEMBL Synonyms POZANICLINE TARTRATE | A-87089.0 | A-87089.74 | ABT-089 | POZANICLINE
Max Phase 2
Trade Names
Molecular Formula C11H16N2O

Additional synonyms for CHEMBL127071 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncccc1OC[C@@H]2CCCN2
Standard InChI InChI=1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3 ...
Download InChI
Standard InChI Key YRVIKLBSVVNSHF-JTQLQIEISA-N

Alternate Forms of Compound in ChEMBL


CHEMBL127071

Molecule Features

CHEMBL127071 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; alpha6/beta2 partial agonist Neuronal acetylcholine receptor; alpha6/beta2 PubMed
Nicotinic acetylcholine receptor alpha4/beta2/alpha5 partial agonist Nicotinic acetylcholine receptor alpha4/beta2/alpha5 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
ALZHEIMER DISEASED000544EFO:0000249ALZHEIMERS DISEASE2
ATTENTION DEFICIT DISORDER WITH HYPERACTIVITYD001289EFO:0003888ATTENTION DEFICIT HYPERACTIVITY DISORDER2
TOBACCO USE DISORDERD014029EFO:0003768NICOTINE DEPENDENCE2

Clinical Data

ClinicalTrials.gov POZANICLINE
The Cochrane Collaboration POZANICLINE

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 CHEMBL127071. 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
CHEMBL3066 Gonadotropin-releasing hormone receptor Rattus norvegicus 0.946
CHEMBL3116 Cyclin-dependent kinase 9 Homo sapiens 0.305
CHEMBL1855 Gonadotropin-releasing hormone receptor Homo sapiens 0.278
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.217

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3066 Gonadotropin-releasing hormone receptor Rattus norvegicus 0.991
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.707
CHEMBL3116 Cyclin-dependent kinase 9 Homo sapiens 0.587
CHEMBL1855 Gonadotropin-releasing hormone receptor Homo sapiens 0.470

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
192.3 192.1263 1.04 3 34.15 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.99 1.16 -1.3 1 14 0.78

Structural Alerts

There are no structural alerts for CHEMBL127071

Compound Cross References

ChemSpider ChemSpider:YRVIKLBSVVNSHF-JTQLQIEISA-N
Wikipedia A-84,543

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127071



ACToR 161417-03-4
BindingDB 50056147
DrugBank DB05458
EPA CompTox Dashboard DTXSID20167149
FDA SRS CL2002R563
IBM Patent System 66BFA5466285B5C3102685DA4D644032
Nikkaji J806.717A
PubChem 178052
PubChem: Thomson Pharma 15120824
SureChEMBL SCHEMBL194037

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