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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1258006
CHEMBL1258006
Compound Name BRADANICLINE
ChEMBL Synonyms BRADANICLINE | BRADANICLINE HYDROCHLORIDE | TC-5619-023 | TC-5619
Max Phase 2
Trade Names
Molecular Formula C22H23N3O2

Additional synonyms for CHEMBL1258006 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc3cccnc3)c4oc5ccccc5c4
Standard InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-2 ...
Download InChI
Standard InChI Key OXKRFEWMSWPKKV-GHTZIAJQSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1258006

Molecule Features

CHEMBL1258006 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 protein alpha-7 subunit agonist Neuronal acetylcholine receptor protein alpha-7 subunit PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
SCHIZOPHRENIAD012559EFO:0000692SCHIZOPHRENIA2ClinicalTrials
ALZHEIMER DISEASED000544EFO:0000249ALZHEIMERS DISEASE1ClinicalTrials
ATTENTION DEFICIT DISORDER WITH HYPERACTIVITYD001289EFO:0003888ATTENTION DEFICIT HYPERACTIVITY DISORDER2ClinicalTrials

Clinical Data

ClinicalTrials.gov BRADANICLINE
The Cochrane Collaboration BRADANICLINE

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 CHEMBL1258006. 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
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 1.000
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 1.000
CHEMBL6084 Acetylcholine-binding protein Lymnaea stagnalis 1.000
CHEMBL1744525 Nicotinamide phosphoribosyltransferase Homo sapiens 0.998

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 1.000
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 1.000
CHEMBL6084 Acetylcholine-binding protein Lymnaea stagnalis 1.000
CHEMBL1744525 Nicotinamide phosphoribosyltransferase Homo sapiens 0.999

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
361.4 361.179 2.95 4 58.37 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.37 9.21 3.63 1.6 3 27 0.78

Structural Alerts

There are no structural alerts for CHEMBL1258006

Compound Cross References

ChemSpider ChemSpider:OXKRFEWMSWPKKV-GHTZIAJQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1258006



BindingDB 50393247
DrugBank DB06090
EPA CompTox Dashboard DTXSID40213778
FDA SRS UM3821998K
Guide to Pharmacology 3969
IBM Patent System 418061F0F7C81D03C060A75AD5E6CD97
Nikkaji J3.283.372A
PubChem 25147644
PubChem: Drugs of the Future 99431661
PubChem: Thomson Pharma 56479718 103056017 57283107
SureChEMBL SCHEMBL372929
ZINC ZINC000064540331

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