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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127508
CHEMBL127508
Compound Name AZACYCLONOL
ChEMBL Synonyms AZACYCLONOL HYDROCHLORIDE | Frenquel | gamma-Pipradol | Frenoton | Psychosan | FRENQUEL | Ataractan | AZACYCLONOL | Calmeran
Max Phase 0
Trade Names
Molecular Formula C18H21NO

Additional synonyms for CHEMBL127508 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C1CCNCC1)(c2ccccc2)c3ccccc3
Standard InChI InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17 ...
Download InChI
Standard InChI Key ZMISODWVFHHWNR-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL127508

Molecule Features

CHEMBL127508 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 AZACYCLONOL
The Cochrane Collaboration AZACYCLONOL

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 CHEMBL127508. 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
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.992
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.944
CHEMBL222 Norepinephrine transporter Homo sapiens 0.943
CHEMBL286 Renin Homo sapiens 0.290

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.997
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 0.995
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.992
CHEMBL222 Norepinephrine transporter Homo sapiens 0.983
CHEMBL286 Renin Homo sapiens 0.626
CHEMBL228 Serotonin transporter Homo sapiens 0.490
CHEMBL2147 Serine/threonine-protein kinase PIM1 Homo sapiens 0.309
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 0.278
CHEMBL240 HERG Homo sapiens 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
267.4 267.1623 2.92 3 32.26 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.32 10.25 2.74 .07 2 20 0.9

Structural Alerts

There are 1 structural alerts for CHEMBL127508. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZMISODWVFHHWNR-UHFFFAOYSA-N
PubChem SID: 11112258 SID: 144203950 SID: 14741441 SID: 170466593 SID: 50085872
Wikipedia Azacyclonol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127508



ACToR 115-46-8
BindingDB 50017724
ChEBI 93706
ChemicalBook CB3146211
DrugCentral 3680
eMolecules 713518
EPA CompTox Dashboard DTXSID2045280
FDA SRS 2MMR990PEM
IBM Patent System C2B2D65DBEAD011FC7041929E2536373
LINCS LSM-4191
Mcule MCULE-3573622912
MolPort MolPort-001-888-124
Nikkaji J5.268J
PubChem 15723
PubChem: Thomson Pharma 15165531
Selleck azacyclonol
SureChEMBL SCHEMBL241817
ZINC ZINC000012375998

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