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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1272307
CHEMBL1272307
Compound Name SB-649868
ChEMBL Synonyms SB-649868 | GSK649868
Max Phase 2
Trade Names
Molecular Formula C26H24FN3O3S

Additional synonyms for CHEMBL1272307 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(s1)c5ccc(F)cc5
Standard InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11- ...
Download InChI
Standard InChI Key ZJXIUGNEAIHSBI-IBGZPJMESA-N

Sources

  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1272307

Molecule Features

CHEMBL1272307 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Orexin receptor 1 antagonist Orexin receptor 1 PubMed
Orexin receptor 2 antagonist Orexin receptor 2 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
SLEEP INITIATION AND MAINTENANCE DISORDERSD007319EFO:0004698INSOMNIA2ClinicalTrials

Clinical Data

ClinicalTrials.gov SB-649868
The Cochrane Collaboration SB-649868

Metabolites for CHEMBL1272307

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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 CHEMBL1272307. 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
CHEMBL5113 Orexin receptor 1 Homo sapiens 1.000
CHEMBL4792 Orexin receptor 2 Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4792 Orexin receptor 2 Homo sapiens 1.000
CHEMBL5113 Orexin receptor 1 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
477.6 477.1522 4.51 5 103.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.57 3.23 3.23 4 34 0.46

Structural Alerts

There are no structural alerts for CHEMBL1272307

Compound Cross References

ChemSpider ChemSpider:ZJXIUGNEAIHSBI-IBGZPJMESA-N
Wikipedia SB-649,868

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1272307



BindingDB 50417257
EPA CompTox Dashboard DTXSID90191491
Guide to Pharmacology 4461
IBM Patent System 688108224ADC7AAB91577BC125A46C01
Nikkaji J3.340.575H
PubChem 25195495
PubChem: Thomson Pharma 57305057
SureChEMBL SCHEMBL8045969

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