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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL300555
CHEMBL300555
Compound Name SPIROXATRINE
ChEMBL Synonyms R-5188 | Spiroxamide | Spiroxatrine
Max Phase 0
Trade Names
Molecular Formula C22H25N3O3

Additional synonyms for CHEMBL300555 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NCN(c2ccccc2)C13CCN(CC4COc5ccccc5O4)CC3
Standard InChI InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10 ...
Download InChI
Standard InChI Key JVGBTTIJPBFLTE-UHFFFAOYSA-N

Molecule Features

CHEMBL300555 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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 CHEMBL300555

Alternate Forms of Compound in ChEMBL


CHEMBL300555

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 CHEMBL300555. 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
CHEMBL4503 Nociceptin receptor Rattus norvegicus 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL2734 Phospholipase D2 Homo sapiens 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL2536 Phospholipase D1 Homo sapiens 0.999
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.999
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.998
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.995
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.987
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.953
CHEMBL236 Delta opioid receptor Homo sapiens 0.813



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4503 Nociceptin receptor Rattus norvegicus 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL2734 Phospholipase D2 Homo sapiens 1.000
CHEMBL2536 Phospholipase D1 Homo sapiens 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.999
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.995
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.992
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.985

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
379.5 379.1896 2.5 3 54.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.92 3.28 2.64 2 28 0.89

Compound Cross References

ChemSpider ChemSpider:JVGBTTIJPBFLTE-UHFFFAOYSA-N
PubChem SID: 104171234 SID: 144203811 SID: 170466264 SID: 50104500 SID: 511095 SID: 85231214 SID: 90341505
Wikipedia Spiroxatrine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL300555



ACToR 1054-88-2
BindingDB 50020192
ChEBI 91845
eMolecules 594171
EPA CompTox Dashboard DTXSID3045198
Guide to Pharmacology 53
IBM Patent System 2997172092D32E5BE51AFDC8E925BAD5
LINCS LSM-1764
MolPort MolPort-003-983-690
Nikkaji J7.229J
PubChem 5268
PubChem: Thomson Pharma 14902387
SureChEMBL SCHEMBL1255303

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