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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL558598
CHEMBL558598
Compound Name RIMONABANT HYDROCHLORIDE
ChEMBL Synonyms SR-141716A
Max Phase 0
Trade Names
Molecular Formula C22H22Cl4N4O

Additional synonyms for CHEMBL558598 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4
Standard InChI InChI=1S/C22H21Cl3N4O.ClH/c1-14-20(22(30)27-28-11-3-2-4-12-2 ...
Download InChI
Standard InChI Key REOYOKXLUFHOBV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL558598

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 CHEMBL558598. 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
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 1.000
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 1.000
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 1.000
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 1.000
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 1.000
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.816
CHEMBL244 Coagulation factor X Homo sapiens 0.396
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.394



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 1.000
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 1.000
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 1.000
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 1.000
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 1.000
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.883
CHEMBL244 Coagulation factor X Homo sapiens 0.678
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.322

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
463.8 462.0781 5.94 4 50.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.31 3.22 4.84 4.84 3 30 0.52

Structural Alerts

There are 2 structural alerts for CHEMBL558598. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:REOYOKXLUFHOBV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL558598



ACToR 158681-13-1
eMolecules 6843905
EPA CompTox Dashboard DTXSID20166495
FDA SRS HL0V2LQZ09
Mcule MCULE-7626249184
MolPort MolPort-005-973-080
PubChem 104849 56845248
PubChem: Thomson Pharma 14810908
SureChEMBL SCHEMBL746112

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