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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL299175
CHEMBL299175
Compound Name TRETOQUINOL
ChEMBL Synonyms TRIMETHOQUINOL | TRETOQUINOL | TRIMETOQUINOL HYDROCHLORIDE | AQ-110
Max Phase 0
Trade Names
Molecular Formula C19H23NO5

Additional synonyms for CHEMBL299175 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC
Standard InChI InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-1 ...
Download InChI
Standard InChI Key RGVPOXRFEPSFGH-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL299175

Molecule Features

CHEMBL299175 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease0ATC
ATC

Clinical Data

ClinicalTrials.gov TRETOQUINOL
The Cochrane Collaboration TRETOQUINOL

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 CHEMBL299175. 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
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL2368 Dopamine D1 receptor Carassius auratus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.805
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.437
CHEMBL3394 Tubulin beta chain Bos taurus 0.336
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.218
CHEMBL2535 Glucose transporter Homo sapiens 0.202



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL2368 Dopamine D1 receptor Carassius auratus 1.000
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.997
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.994
CHEMBL3658 Tubulin alpha chain Sus scrofa 0.977
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.951
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.900
CHEMBL5763 Cholinesterase Equus caballus 0.811
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.575
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.544
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.386
CHEMBL220 Acetylcholinesterase Homo sapiens 0.316

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
345.4 345.1576 2.55 5 80.18 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.7 8.8 1.43 -.01 2 25 0.72

Structural Alerts

There are 2 structural alerts for CHEMBL299175. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03C - ADRENERGICS FOR SYSTEMIC USE
R03CC - Selective beta-2-adrenoreceptor agonists
R03CC09 - tretoquinol

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03A - ADRENERGICS, INHALANTS
R03AC - Selective beta-2-adrenoreceptor agonists
R03AC09 - tretoquinol

ChemSpider ChemSpider:RGVPOXRFEPSFGH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL299175



ACToR 31608-22-7
BindingDB 50019355
IBM Patent System 236711B7FFC678442987DCC424983A90
Nikkaji J9.922H
PubChem 5581
PubChem: Thomson Pharma 14925107
SureChEMBL SCHEMBL249002

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