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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103870
CHEMBL2103870
Compound Name LUMACAFTOR
ChEMBL Synonyms VX-809 | VRT-826809 | LUMACAFTOR
Max Phase 4 (Approved)
Trade Names
Molecular Formula C24H18F2N2O5

Additional synonyms for CHEMBL2103870 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(NC(=O)C2(CC2)c3ccc4OC(F)(F)Oc4c3)nc1c5cccc(c5)C(=O)O
Standard InChI InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-1 ...
Download InChI
Standard InChI Key UFSKUSARDNFIRC-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2103870

Molecule Features

CHEMBL2103870 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cystic fibrosis transmembrane conductance regulator stabiliser Cystic fibrosis transmembrane conductance regulator FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cystic FibrosisD003550Orphanet:586Cystic fibrosis4ClinicalTrials
DailyMed
Liver DiseasesD008107EFO:0001421liver disease1ClinicalTrials

Clinical Data

ClinicalTrials.gov LUMACAFTOR
The Cochrane Collaboration LUMACAFTOR

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 CHEMBL2103870. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4051 Cystic fibrosis transmembrane conductance regulator Homo sapiens 0.982

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
452.4 452.1184 4.75 5 97.75 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.95 3.03 4.26 1.28 3 33 0.58

Structural Alerts

There are no structural alerts for CHEMBL2103870

Compound Cross References

ChemSpider ChemSpider:UFSKUSARDNFIRC-UHFFFAOYSA-N
DailyMed lumacaftor

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103870



ACToR 936727-05-8
ChEBI 90951
ChemicalBook CB32489655
DrugBank DB09280
DrugCentral 5010
eMolecules 32278074
EPA CompTox Dashboard DTXSID30239523
FDA SRS EGP8L81APK
Guide to Pharmacology 7481
IBM Patent System 5D6ABE040B9C9019C284D54D3BFF86FA
LINCS LSM-45571
MolPort MolPort-009-198-874
Nikkaji J3.299.847J
PharmGKB PA166114483
PubChem 16678941
PubChem: Drugs of the Future 125299339
PubChem: Thomson Pharma 26654506
Selleck VX-809
SureChEMBL SCHEMBL377028
ZINC ZINC000064033452

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