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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL22016
CHEMBL22016
Compound Name ABLUKAST
ChEMBL Synonyms Ablukast Sodium | Ulpax | Ro-233544001 | Ro-233544000 | Ro-23-3544 | Ablukast
Max Phase 0
Trade Names
Molecular Formula C28H34O8

Additional synonyms for CHEMBL22016 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1c(O)c(ccc1OCCCCCOc2cc3OC(CCc3cc2C(=O)C)C(=O)O)C(=O)C
Standard InChI InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34- ...
Download InChI
Standard InChI Key FGGYJWZYDAROFF-UHFFFAOYSA-N

Molecule Features

CHEMBL22016 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 4 structural alerts for CHEMBL22016. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL22016

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 CHEMBL22016. 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
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 1.000
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.998
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.903
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.826
CHEMBL5137 Metabotropic glutamate receptor 2 Homo sapiens 0.584
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.431



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 1.000
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.999
CHEMBL5645 Cysteinyl leukotriene receptor 1 Cavia porcellus 0.999
CHEMBL5137 Metabotropic glutamate receptor 2 Homo sapiens 0.996
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.964
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.639
CHEMBL1798 Cysteinyl leukotriene receptor 1 Homo sapiens 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
498.6 498.2254 5.31 13 119.36 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 1 8 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.92 - 4.71 1.03 2 36 0.28

Compound Cross References

ChemSpider ChemSpider:FGGYJWZYDAROFF-UHFFFAOYSA-N
Wikipedia Ablukast

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL22016



ACToR 96566-25-5 131147-29-0
BindingDB 50009071
IBM Patent System 8C48F30DCA98CA2D12301909B7689B8A 4E593F8D48819243D8CCE66565A67262
Nikkaji J380.208F
PubChem 57109
PubChem: Thomson Pharma 14810835
SureChEMBL SCHEMBL37501

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