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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL214268
CHEMBL214268
Compound Name PHA-543613
ChEMBL Synonyms PHA-543613
Max Phase 1
Trade Names
Molecular Formula C15H17N3O2

Additional synonyms for CHEMBL214268 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(N[C@H]1CN2CCC1CC2)c3cc4ccoc4cn3
Standard InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-1 ...
Download InChI
Standard InChI Key IPKZCLGGYKRDES-ZDUSSCGKSA-N

Sources

  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL214268

Molecule Features

CHEMBL214268 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

Clinical Data

ClinicalTrials.gov PHA-543613
The Cochrane Collaboration PHA-543613

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 CHEMBL214268. 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
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.999
CHEMBL2411 Serotonin 3a (5-HT3a) receptor Rattus norvegicus 0.991

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 1.000
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 1.000
CHEMBL2411 Serotonin 3a (5-HT3a) receptor Rattus norvegicus 0.998
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.996

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
271.3 271.1321 1.16 2 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
12.19 9.54 1.72 -.51 2 20 0.89

Structural Alerts

There are no structural alerts for CHEMBL214268

Compound Cross References

ChemSpider ChemSpider:IPKZCLGGYKRDES-ZDUSSCGKSA-N
PubChem SID: 144210766
Wikipedia PHA-543,613

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL214268



ACToR 478149-53-0
BindingDB 50190786
eMolecules 31430528
EPA CompTox Dashboard DTXSID6047284
FDA SRS R36R9KVD6Y
Guide to Pharmacology 3998
IBM Patent System 57E5C908EDD7699DE0A111F6F19A5CC6
Nikkaji J3.179.420J
PubChem 9930121
PubChem: Thomson Pharma 16652974 16887683
SureChEMBL SCHEMBL2596554
ZINC ZINC000034034921

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