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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
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL1916 Alpha-2c 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
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.998
CHEMBL2536 Phospholipase D1 Homo sapiens 0.991
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.977
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.860
CHEMBL236 Delta opioid receptor Homo sapiens 0.767
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.626



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
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 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 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.977
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.950
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.905

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
BindinDB 50020192
eMolecules 594171
Guide to Pharmacology 53
IBM Patent System 2997172092D32E5BE51AFDC8E925BAD5
IBM Patents WO2006124770A2 WO2010024870A1 US6331289 US6003516 US20030166066 US20030050226 US20020133832 US20100029620 US20080070919 US20010056116 EP1368358A1 US20090111801 EP1636239A1 WO2008150528A1 WO2007013936A2 US5852049 WO2004106346A1 EP2200601A1 US5096908 US20080269251 US20040152710 EP1551379A1 US6261537 WO1994009828A1 EP0455510A2 EP1554286B1 US20100105694 WO2006012474A1 WO2003082878A1 EP0455510B1 EP0729455A1 US7013836 US20070116729 EP1966191B1 EP1819713A1 US20100255001 US20050080084 EP1773322A1 US7465741 WO2010148519A1 US5155128 US5728378 US20030162777 US5994392 US20050222125 US20090005722 US7169786 WO2002102407A1 US5258379 EP0773937A1 EP0624100B1 EP1773320A1 EP1885365A2 US20020102217 US20080113988 US20070066608 US20060110428 US20100173951 EP1537124A1 US6107499 EP0624100A1 US20040141922 US20040120926 US5576352 US20050261306 WO2002066484A1 WO2008002602A1 US20060116378 EP1368358B1 US5200410 EP1537124B1 US20040122037 US20050085477 WO2007061529A1 WO2002038142A2 WO2006017614A1 US6432655 EP1492796A1 US5158956 EP2091942B1 WO2007071639A1 US6376243 WO1998018458A1 US20020035998 US20020102215 EP1492796B1 EP1551413A1 WO1993024144A1 US5594025 EP1636239B1 EP0652768A1 US6305380 WO2006012477A1 US20050228023 EP1532155A2 US5594034 EP1904059A2 US5521183 EP2013202A1 US6407137
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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