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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13852
CHEMBL13852
Compound Name CIRAZOLINE
ChEMBL Synonyms Cirazoline | Cirazoline Hydrochloride
Max Phase 0
Trade Names
Molecular Formula C13H16N2O

Additional synonyms for CHEMBL13852 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Oc1ccccc1C2CC2)C3=NCCN3
Standard InChI InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8 ...
Download InChI
Standard InChI Key YAORIDZYZDUZCM-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL13852

Molecule Features

CHEMBL13852 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 CIRAZOLINE
The Cochrane Collaboration CIRAZOLINE

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 CHEMBL13852. 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
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 1.000
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.997
CHEMBL222 Norepinephrine transporter Homo sapiens 0.981
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.972
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.921
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.838
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.720
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.662
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.583
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.506
CHEMBL238 Dopamine transporter Homo sapiens 0.340
CHEMBL228 Serotonin transporter Homo sapiens 0.265
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.265
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.260
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.245
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.232
CHEMBL3122 Alpha-1b adrenergic receptor Mesocricetus auratus 0.209



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 1.000
CHEMBL5221 Nischarin Rattus norvegicus 0.998
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.968
CHEMBL222 Norepinephrine transporter Homo sapiens 0.965
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.952
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.952
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.950
CHEMBL238 Dopamine transporter Homo sapiens 0.914
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.806
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.693
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.618
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.366
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.363
CHEMBL228 Serotonin transporter Homo sapiens 0.345
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.336
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.335
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.288
CHEMBL3122 Alpha-1b adrenergic receptor Mesocricetus auratus 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
216.3 216.1263 1.94 4 33.62 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
- 9.84 2.7 .83 1 16 0.83

Structural Alerts

There are no structural alerts for CHEMBL13852

Compound Cross References

ChemSpider ChemSpider:YAORIDZYZDUZCM-UHFFFAOYSA-N
PubChem SID: 104171120 SID: 11110893 SID: 11113761 SID: 124879511 SID: 124879513 SID: 144203646 SID: 170466314 SID: 26751944 SID: 26751945 SID: 50104620 SID: 50104621 SID: 90341611
Wikipedia Cirazoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13852



ACToR 59939-16-1
BindingDB 50027060
ChEBI 92950
DrugBank DB09202
EPA CompTox Dashboard DTXSID4045131
FDA SRS QK318GVY3Y
Guide to Pharmacology 515
IBM Patent System A93C3635F97CD91812F9EA45F4724A83
LINCS LSM-3204
Nikkaji J18.082C
PubChem 2765
PubChem: Drugs of the Future 12012735
PubChem: Thomson Pharma 14993968
SureChEMBL SCHEMBL126496
ZINC ZINC000000001160

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