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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL37744
CHEMBL37744
Compound Name ZIMELDINE
ChEMBL Synonyms Zimelidine | H 102/09 HYDROCHLORIDE | Zimelidine Dihydrochloride | ZIMELDINE | Normud | ZIMELDINE HYDROCHLORIDE | Zelmid | ZIMELIDINE HYDROCHLORIDE
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names
Molecular Formula C16H17BrN2

Additional synonyms for CHEMBL37744 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C\C=C(\c1ccc(Br)cc1)/c2cccnc2
Standard InChI InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5- ...
Download InChI
Standard InChI Key OYPPVKRFBIWMSX-SXGWCWSVSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL37744

Molecule Features

CHEMBL37744 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1983
Country United Kingdom, Germany
Reason Guillan-Barre Syndrome, hepatotoxicity

Clinical Data

ClinicalTrials.gov ZIMELDINE
The Cochrane Collaboration ZIMELDINE

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 CHEMBL37744. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL3593 Lanosterol synthase Homo sapiens 0.951
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.399
CHEMBL5282 Cytochrome P450 2A6 Homo sapiens 0.288

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL5282 Cytochrome P450 2A6 Homo sapiens 0.999
CHEMBL3593 Lanosterol synthase Homo sapiens 0.958
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.368

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
317.2 316.0575 3.45 4 16.13 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.91 3.07 2.44 2 19 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL37744. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AB - Selective serotonin reuptake inhibitors
N06AB02 - zimeldine

ChemSpider ChemSpider:OYPPVKRFBIWMSX-SXGWCWSVSA-N
PubChem SID: 50104953 SID: 90340829
Wikipedia Zimelidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL37744



ACToR 56775-88-3
BindingDB 50020706
ChEBI 135357
DrugCentral 2863
eMolecules 6211824
EPA CompTox Dashboard DTXSID6048462
FDA SRS 3J928617DW
Nikkaji J14.273E
PubChem 5365247
SureChEMBL SCHEMBL35029
ZINC ZINC000008099545

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