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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL456341
CHEMBL456341
Compound Name LENABASUM
ChEMBL Synonyms LENABASUM | Ajulemic Acid | IP-751 | CT-3 | JBT-101 | CPL7075
Max Phase 0
Trade Names
Molecular Formula C25H36O4

Additional synonyms for CHEMBL456341 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)C(=O)O
Standard InChI InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13- ...
Download InChI
Standard InChI Key YCHYFHOSGQABSW-RTBURBONSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL456341

Molecule Features

CHEMBL456341 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov LENABASUM
The Cochrane Collaboration LENABASUM

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 CHEMBL456341. 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
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 1.000
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 1.000
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 1.000
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 1.000
CHEMBL3037 Cannabinoid CB1 receptor Mus musculus 0.810

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5373 Cannabinoid CB2 receptor Mus musculus 1.000
CHEMBL3571 Cannabinoid CB1 receptor Rattus norvegicus 1.000
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 1.000
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 1.000
CHEMBL5135 Voltage-gated potassium channel subunit Kv7.1 Cavia porcellus 0.415

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
400.6 400.2614 6.32 7 66.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.75 - 7.55 4.93 1 29 0.53

Structural Alerts

There are 4 structural alerts for CHEMBL456341. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YCHYFHOSGQABSW-RTBURBONSA-N
Wikipedia Ajulemic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL456341



ACToR 137945-48-3
BindingDB 50005920
DrugBank DB12193
FDA SRS OGN7X90BT8
Guide to Pharmacology 9772
IBM Patent System BB62729AE1F6597C277795787D7FA543
Nikkaji J491.775H
PDBe AJA
PubChem 3083542
PubChem: Drugs of the Future 12015051
PubChem: Thomson Pharma 14757073 14903652
SureChEMBL SCHEMBL26441
ZINC ZINC000001905712

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