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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1185
CHEMBL1185
Compound Name ZOLMITRIPTAN
ChEMBL Synonyms 311C90 | ZOMIG | ZOLMITRIPTAN | ZOMIG-ZMT
Max Phase 4 (Approved)
Trade Names ZOMIG | ZOLMITRIPTAN | ZOMIG-ZMT
Molecular Formula C16H21N3O2

Additional synonyms for CHEMBL1185 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
Standard InChI InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15 ...
Download InChI
Standard InChI Key ULSDMUVEXKOYBU-ZDUSSCGKSA-N

Sources

  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1185

Molecule Features

CHEMBL1185 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serotonin 1b (5-HT1b) receptor agonist Serotonin 1b (5-HT1b) receptor FDA
Serotonin 1d (5-HT1d) receptor agonist Serotonin 1d (5-HT1d) receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Migraine DisordersD008881EFO:0003821migraine disorder4ATC
ClinicalTrials

Clinical Data

ClinicalTrials.gov ZOLMITRIPTAN
The Cochrane Collaboration ZOLMITRIPTAN

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 CHEMBL1185. 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
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 1.000
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 1.000
CHEMBL2439 Myeloperoxidase Homo sapiens 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 0.999
CHEMBL1805 Serotonin 1f (5-HT1f) receptor Homo sapiens 0.998
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.997
CHEMBL313 Serotonin transporter Rattus norvegicus 0.994
CHEMBL6152 Alpha-synuclein Homo sapiens 0.954
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.927
CHEMBL1804 Somatostatin receptor 2 Homo sapiens 0.861
CHEMBL2801 CaM kinase II delta Homo sapiens 0.775
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.764
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.576
CHEMBL220 Acetylcholinesterase Homo sapiens 0.540
CHEMBL4616 Ghrelin receptor Homo sapiens 0.392
CHEMBL4203 Dual specificity protein kinase CLK4 Homo sapiens 0.328
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.223



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 1.000
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 1.000
CHEMBL2439 Myeloperoxidase Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL2182 Serotonin 1e (5-HT1e) receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL1805 Serotonin 1f (5-HT1f) receptor Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 0.999
CHEMBL6152 Alpha-synuclein Homo sapiens 0.997
CHEMBL1804 Somatostatin receptor 2 Homo sapiens 0.994
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.992
CHEMBL220 Acetylcholinesterase Homo sapiens 0.975
CHEMBL4768 Acetylcholinesterase Bos taurus 0.971
CHEMBL4077 Melanocortin receptor 1 Mus musculus 0.970
CHEMBL313 Serotonin transporter Rattus norvegicus 0.964
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.952
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.933
CHEMBL2854 Cholecystokinin B receptor Mus musculus 0.892

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
287.4 287.1634 1.92 5 57.36 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.57 9.52 .46 -1.47 2 21 0.88

Structural Alerts

There are no structural alerts for CHEMBL1185

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02C - ANTIMIGRAINE PREPARATIONS
N02CC - Selective serotonin (5HT1) agonists
N02CC03 - zolmitriptan

ChemSpider ChemSpider:ULSDMUVEXKOYBU-ZDUSSCGKSA-N
DailyMed zolmitriptan
PubChem SID: 144205008 SID: 170464875
Wikipedia Zolmitriptan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1185



ACToR 139264-17-8
BindingDB 50033383
ChEBI 10124
ChemicalBook CB3313219
DrugBank DB00315
DrugCentral 2869
eMolecules 2729142
EPA CompTox Dashboard DTXSID8045933
FDA SRS 2FS66TH3YW
Guide to Pharmacology 60
Human Metabolome Database HMDB0014460
IBM Patent System F5E173EE6F9D21792DEC00859A256114
KEGG Ligand C07218
LINCS LSM-3208
MolPort MolPort-003-666-626
NIH Clinical Collection SAM001246841
Nikkaji J694.097H
PubChem 60857
PubChem: Drugs of the Future 12014671
PubChem: Thomson Pharma 14922369 14897880
Selleck Zolmitriptan(Zomig)
SureChEMBL SCHEMBL33336
ZINC ZINC000000015515

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