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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL431367
CHEMBL431367
Compound Name ROXINDOLE
ChEMBL Synonyms Roxindole
Max Phase 0
Trade Names
Molecular Formula C23H26N2O

Additional synonyms for CHEMBL431367 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1
Standard InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5 ...
Download InChI
Standard InChI Key HGEYJZMMUGWEOT-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL431367

Molecule Features

CHEMBL431367 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 ROXINDOLE
The Cochrane Collaboration ROXINDOLE

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 CHEMBL431367. 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
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL2439 Myeloperoxidase Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 0.995
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.992
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.988
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.947
CHEMBL4768 Acetylcholinesterase Bos taurus 0.942
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.931



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
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL2439 Myeloperoxidase Homo sapiens 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL4077 Melanocortin receptor 1 Mus musculus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.997
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.996
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.994
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.989

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
346.5 346.2045 4.99 6 39.26 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.15 8.64 4.2 2.92 3 26 0.62

Structural Alerts

There are 1 structural alerts for CHEMBL431367. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HGEYJZMMUGWEOT-UHFFFAOYSA-N
PubChem SID: 11114137 SID: 144204506 SID: 170466119

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL431367



ACToR 112192-04-8
BindingDB 50002173
ChEBI 48558
EPA CompTox Dashboard DTXSID5043895
FDA SRS 43227SMS0O
Guide to Pharmacology 52
IBM Patent System 70734BB798E7C4287B22B3E0EB508217
Nikkaji J395.967H
PubChem 219050
PubChem: Thomson Pharma 14900636
SureChEMBL SCHEMBL49673
ZINC ZINC000001548439

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