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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1619017
CHEMBL1619017
Compound Name METRALINDOLE
ChEMBL Synonyms METRALINDOLE
Max Phase 0
Trade Names
Molecular Formula C15H17N3O

Additional synonyms for CHEMBL1619017 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(c1)c3CCN=C4N(C)CCn2c34
Standard InChI InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5- ...
Download InChI
Standard InChI Key GVXBHSBKKJRBMS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1619017

Molecule Features

CHEMBL1619017 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 METRALINDOLE
The Cochrane Collaboration METRALINDOLE

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 CHEMBL1619017. 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
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.850

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.896

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
255.3 255.1372 1.9 1 29.76 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 13.39 2.09 .09 2 19 0.78

Structural Alerts

There are no structural alerts for CHEMBL1619017

Compound Cross References

ChemSpider ChemSpider:GVXBHSBKKJRBMS-UHFFFAOYSA-N
PubChem SID: 144204537 SID: 170466367 SID: 29215095

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1619017



ACToR 54188-38-4
ChEBI 135044
ChemicalBook CB81179185
DrugBank DB09306
DrugCentral 3358
eMolecules 969320
EPA CompTox Dashboard DTXSID0045705
FDA SRS 2QW3FL6OPA
IBM Patent System A963EE09598B541FE86527B2CE4BA5EB
Mcule MCULE-3284788129
MolPort MolPort-001-779-682
Nikkaji J12.369B
PubChem 68713
PubChem: Drugs of the Future 22395242
PubChem: Thomson Pharma 14749989
SureChEMBL SCHEMBL49688
ZINC ZINC000100011469

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