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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL419792
CHEMBL419792
Compound Name SUMANIROLE
ChEMBL Synonyms PNU-95666E | Sumanirole
Max Phase 0
Trade Names
Molecular Formula C11H13N3O

Additional synonyms for CHEMBL419792 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN[C@H]1CN2C(=O)Nc3cccc(C1)c23
Standard InChI InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13- ...
Download InChI
Standard InChI Key RKZSNTNMEFVBDT-MRVPVSSYSA-N

Molecule Features

CHEMBL419792 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL419792

Alternate Forms of Compound in ChEMBL


CHEMBL419792

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 CHEMBL419792. 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
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.222

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.975
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.264
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
203.2 203.1059 0.61 1 44.37 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.93 2.04 2.04 1 15 0.7

Compound Cross References

ChemSpider ChemSpider:RKZSNTNMEFVBDT-MRVPVSSYSA-N
Wikipedia Sumanirole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL419792



BindingDB 50056443
FDA SRS 3E93IV1U45
Guide to Pharmacology 3949
IBM Patent System B0DCD4A20D4FC0965AB932FDEB2AE4FA
MolPort MolPort-023-333-586
Nikkaji J813.608D
PubChem 9818479
PubChem: Thomson Pharma 15195581 14797551
SureChEMBL SCHEMBL154412

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