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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1065
CHEMBL1065
Compound Name METHYSERGIDE
ChEMBL Synonyms Sansert | SANSERT | Methysergide
Max Phase 0
Trade Names
Molecular Formula C21H27N3O2

Additional synonyms for CHEMBL1065 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34
Standard InChI InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7- ...
Download InChI
Standard InChI Key KPJZHOPZRAFDTN-ZRGWGRIASA-N

Sources

  • DrugMatrix
  • Harvard Malaria Screening
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1065

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
353.5 353.2103 1.94 4 57.5 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.15 1.81 1.67 2 26 0.88

Structural Alerts

There are no structural alerts for CHEMBL1065

Compound Cross References

ChemSpider ChemSpider:KPJZHOPZRAFDTN-ZRGWGRIASA-N
PubChem SID: 144204446 SID: 170464684 SID: 26751590 SID: 90340563
Wikipedia Methysergide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1065



ACToR 361-37-5 156558-44-0
BindingDB 30708 50031942
ChEBI 92629
DrugCentral 1775
EPA CompTox Dashboard DTXSID2023307
FDA SRS XZA9HY6Z98
Guide to Pharmacology 134
IBM Patent System CADF9481BC752F75692909E4FB394F65
KEGG Ligand C07199
LINCS LSM-2786
Metabolights MTBLC92629
Nikkaji J76.430B
PharmGKB PA164743265
PubChem 9681
SureChEMBL SCHEMBL41843
ZINC ZINC000053151228

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