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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL314854
CHEMBL314854
Compound Name FINGOLIMOD
ChEMBL Synonyms GILENYA | FTY720 | FINGOLIMOD HYDROCHLORIDE | FINGOLIMOD
Max Phase 4 (Approved)
Trade Names GILENYA
Molecular Formula C19H33NO2

Additional synonyms for CHEMBL314854 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
Standard InChI InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-1 ...
Download InChI
Standard InChI Key KKGQTZUTZRNORY-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL314854

Molecule Features

CHEMBL314854 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:Y Chirality:Achiral Molecule Prodrug:Y Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sphingosine 1-phosphate receptor agonist Sphingosine 1-phosphate receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Immune System DiseasesD007154EFO:0000540immune system disease4ATC
Multiple Sclerosis, Relapsing-RemittingD020529EFO:0003929relapsing-remitting multiple sclerosis3ClinicalTrials
ClinicalTrials
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis2ClinicalTrials
AsthmaD001249EFO:0000270asthma2ClinicalTrials
AstrocytomaD001254EFO:0002499anaplastic astrocytoma0ClinicalTrials
Optic NeuritisD009902EFO:0007405optic neuritis2ClinicalTrials
Renal InsufficiencyD0514371ClinicalTrials
StrokeD020521EFO:0000712stroke2ClinicalTrials
Multiple Sclerosis, Chronic ProgressiveD020528EFO:0003840chronic progressive multiple sclerosis3ClinicalTrials
GlioblastomaD005909EFO:0000519glioblastoma multiforme0ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis4ClinicalTrials
DailyMed
ClinicalTrials
Polyradiculoneuropathy, Chronic Inflammatory DemyelinatingD020277EFO:1000868chronic inflammatory demyelinating polyradiculoneuropathy3ClinicalTrials
UveitisD014605EFO:1001231uveitis2ClinicalTrials
Rett SyndromeD015518Orphanet:778Rett syndrome1ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia2ClinicalTrials

Clinical Data

ClinicalTrials.gov FINGOLIMOD
The Cochrane Collaboration FINGOLIMOD

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 CHEMBL314854. 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
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 1.000
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 1.000
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 1.000
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 1.000
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 1.000
CHEMBL4394 Sphingosine kinase 1 Homo sapiens 1.000
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.998
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.995
CHEMBL3455 Anandamide amidohydrolase Mus musculus 0.987
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.980
CHEMBL4414 Plasmepsin 2 Plasmodium falciparum 0.977
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.971
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.939
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.925
CHEMBL3318 Tyrosinase Agaricus bisporus 0.900
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.839
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.584
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.503
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.415



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 1.000
CHEMBL4394 Sphingosine kinase 1 Homo sapiens 1.000
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 1.000
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 1.000
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 1.000
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 1.000
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL3023 Sphingosine kinase 2 Homo sapiens 0.998
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.997
CHEMBL5805 Toll-like receptor 8 Homo sapiens 0.996
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.995
CHEMBL4414 Plasmepsin 2 Plasmodium falciparum 0.990
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.977
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.977
CHEMBL3455 Anandamide amidohydrolase Mus musculus 0.974
CHEMBL3229 Anandamide amidohydrolase Rattus norvegicus 0.950
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.947
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 0.870
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.689
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.639

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
307.5 307.2511 3.2 12 66.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 3 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.21 8.71 4.18 1.72 1 22 0.52

Structural Alerts

There are 6 structural alerts for CHEMBL314854. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L04 - IMMUNOSUPPRESSANTS
L04A - IMMUNOSUPPRESSANTS
L04AA - Selective immunosuppressants
L04AA27 - fingolimod

ChemSpider ChemSpider:KKGQTZUTZRNORY-UHFFFAOYSA-N
DailyMed fingolimod fingolimod hydrochloride
Wikipedia Fingolimod

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL314854



ACToR 162359-55-9
BindingDB 50158336
Brenda 213385 38999 2251
ChEBI 63115
DrugBank DB08868
DrugCentral 4167
eMolecules 6843670
EPA CompTox Dashboard DTXSID40167363
FDA SRS 3QN8BYN5QF
Guide to Pharmacology 2407
IBM Patent System DE264D8072D27E4983DBA3D80887D746
LINCS LSM-45416
MolPort MolPort-003-847-513
Nikkaji J729.665G
PubChem 107970
PubChem: Thomson Pharma 14800795
SureChEMBL SCHEMBL7445
ZINC ZINC000001542002

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