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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL285913
CHEMBL285913
Compound Name TREQUINSIN
ChEMBL Synonyms TREQUINSIN | Trequinsin Hydrochloride
Max Phase 0
Trade Names
Molecular Formula C24H27N3O3

Additional synonyms for CHEMBL285913 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CCN3C(=O)N(C)\C(=N\c4c(C)cc(C)cc4C)\C=C3c2cc1OC
Standard InChI InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-1 ...
Download InChI
Standard InChI Key MCMSJVMUSBZUCN-YYDJUVGSSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL285913

Molecule Features

CHEMBL285913 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 TREQUINSIN
The Cochrane Collaboration TREQUINSIN

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 CHEMBL285913. 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
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.695
CHEMBL241 Phosphodiesterase 3A Homo sapiens 0.597
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.450
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.299

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL241 Phosphodiesterase 3A Homo sapiens 0.529
CHEMBL220 Acetylcholinesterase Homo sapiens 0.424
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.284

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
405.5 405.2052 3.58 3 57.75 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.99 4.12 2.66 3 30 0.67

Structural Alerts

There are 1 structural alerts for CHEMBL285913. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MCMSJVMUSBZUCN-YYDJUVGSSA-N
PubChem SID: 26753287 SID: 90340641

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL285913



ACToR 79855-88-2
BindingDB 50017103
Brenda 132280 11346
EPA CompTox Dashboard DTXSID2048458
Nikkaji J32.513I
PubChem: Thomson Pharma 14855060
SureChEMBL SCHEMBL2396911
ZINC ZINC000100001979

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