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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL269538
CHEMBL269538
Compound Name HARMINE
ChEMBL Synonyms Harmine Hydrochloride Hydrate | Harmine Hydrochloride
Max Phase 0
Trade Names
Molecular Formula C13H12N2O

Additional synonyms for CHEMBL269538 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(c1)[nH]c3c(C)nccc23
Standard InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10 ...
Download InChI
Standard InChI Key BXNJHAXVSOCGBA-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL269538

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
212.3 212.095 2.44 1 37.9 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.71 3.05 1.75 3 16 0.67

Structural Alerts

There are no structural alerts for CHEMBL269538

Compound Cross References

ChemSpider ChemSpider:BXNJHAXVSOCGBA-UHFFFAOYSA-N
PubChem SID: 11112332 SID: 118045984 SID: 124360166 SID: 124882255 SID: 124882257 SID: 124882258 SID: 124882259 SID: 26748430 SID: 26753728 SID: 26753729 SID: 50107399 SID: 85239699
Wikipedia Harmine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL269538



BindingDB 100152
Brenda 6774
ChEBI 28121
DrugBank DB07919
eMolecules 494767
EPA CompTox Dashboard DTXSID30196066
FDA SRS 4FHH5G48T7
Guide to Pharmacology 9352
Human Metabolome Database HMDB0030311
IBM Patent System CFCB43AB263064BF03518A96DDB77729
KEGG Ligand C06538
LINCS LSM-5451
Mcule MCULE-9544425288
Metabolights MTBLC28121
MolPort MolPort-000-745-604
Nikkaji J11.378F
NMRShiftDB 10018937
PDBe HRM
PubChem 5280953
PubChem: Drugs of the Future 12015642
PubChem: Thomson Pharma 15439029
SureChEMBL SCHEMBL292955
ZINC ZINC000018847046

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