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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2178579
CHEMBL2178579
Compound Name ELUBRIXIN
ChEMBL Synonyms SB-656933-AAF | SB-656933-AAA | ELUBRIXIN TOSYLATE | SB-656933 | ELUBRIXIN
Max Phase 2
Trade Names
Molecular Formula C17H17Cl2FN4O4S

Additional synonyms for CHEMBL2178579 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)N3CCNCC3
Standard InChI InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2- ...
Download InChI
Standard InChI Key YQYFEGTYCUQBEI-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2178579

Molecule Features

CHEMBL2178579 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Interleukin-8 receptor B antagonist Interleukin-8 receptor B PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Colitis, UlcerativeD003093EFO:0000729ulcerative colitis2ClinicalTrials
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease1ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov ELUBRIXIN
The Cochrane Collaboration ELUBRIXIN

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 CHEMBL2178579. 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
CHEMBL2434 Interleukin-8 receptor B Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2434 Interleukin-8 receptor B Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
463.3 462.0332 3.08 4 110.77 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.98 7.63 3.02 1.39 2 29 0.52

Structural Alerts

There are 3 structural alerts for CHEMBL2178579. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YQYFEGTYCUQBEI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2178579



BindingDB 50398333
DrugBank DB12135
EPA CompTox Dashboard DTXSID60218962
FDA SRS MW2AIJ8USP
Guide to Pharmacology 8499
IBM Patent System 10157E930CC812D2649731790A03C05D
PubChem 10479502
PubChem: Thomson Pharma 15503380
SureChEMBL SCHEMBL1562280

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