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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL408513
CHEMBL408513
Compound Name BELINOSTAT
ChEMBL Synonyms PXD101 | BELINOSTAT
Max Phase 4 (Approved)
Trade Names
Molecular Formula C15H14N2O4S

Additional synonyms for CHEMBL408513 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc2ccccc2
Standard InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22( ...
Download InChI
Standard InChI Key NCNRHFGMJRPRSK-MDZDMXLPSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL408513

Molecule Features

CHEMBL408513 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histone deacetylase inhibitor Histone deacetylase FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
LYMPHOMAD008223EFO:0000574LYMPHOMA1ClinicalTrials
CARCINOMA, HEPATOCELLULARD006528EFO:0000182HEPATOCELLULAR CARCINOMA1ClinicalTrials
NEOPLASMSD009369EFO:0000616NEOPLASM4ATC
MYELODYSPLASTIC SYNDROMESD009190EFO:0000198MYELODYSPLASTIC SYNDROME2ClinicalTrials
NEOPLASMSD009369EFO:0000311CANCER4ClinicalTrials
LEUKEMIA, MYELOID, ACUTED015470EFO:0000222ACUTE MYELOID LEUKEMIA2ClinicalTrials
LYMPHOMA, T-CELL, PERIPHERALD016411EFO:0000211UNSPECIFIED PERIPHERAL T-CELL LYMPHOMA4ClinicalTrials
DailyMed
MESOTHELIOMAD008654EFO:0000588MESOTHELIOMA2ClinicalTrials

Clinical Data

ClinicalTrials.gov BELINOSTAT
The Cochrane Collaboration BELINOSTAT

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 CHEMBL408513. 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
CHEMBL3192 Histone deacetylase 8 Homo sapiens 1.000
CHEMBL1865 Histone deacetylase 6 Homo sapiens 1.000
CHEMBL325 Histone deacetylase 1 Homo sapiens 1.000
CHEMBL3310 Histone deacetylase 11 Homo sapiens 1.000
CHEMBL2716 Histone deacetylase 7 Homo sapiens 1.000
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 1.000
CHEMBL3524 Histone deacetylase 4 Homo sapiens 1.000
CHEMBL3710 Prostanoid EP3 receptor Homo sapiens 1.000
CHEMBL4145 Histone deacetylase 9 Homo sapiens 1.000
CHEMBL2563 Histone deacetylase 5 Homo sapiens 0.999
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.998
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.997
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.981
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.951
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.928
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.920
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.839
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.774
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.705
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.539



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3192 Histone deacetylase 8 Homo sapiens 1.000
CHEMBL325 Histone deacetylase 1 Homo sapiens 1.000
CHEMBL1865 Histone deacetylase 6 Homo sapiens 1.000
CHEMBL3524 Histone deacetylase 4 Homo sapiens 1.000
CHEMBL2716 Histone deacetylase 7 Homo sapiens 1.000
CHEMBL3310 Histone deacetylase 11 Homo sapiens 1.000
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 1.000
CHEMBL2563 Histone deacetylase 5 Homo sapiens 1.000
CHEMBL4145 Histone deacetylase 9 Homo sapiens 1.000
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.995
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.994
CHEMBL3710 Prostanoid EP3 receptor Homo sapiens 0.992
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.990
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.986
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.983
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.955
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.953
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.946
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.938
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.929

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
318.4 318.0674 1.8 5 103.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.27 - 1.46 1.38 2 22 0.44

Structural Alerts

There are 10 structural alerts for CHEMBL408513. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01X - OTHER ANTINEOPLASTIC AGENTS
L01XX - Other antineoplastic agents
L01XX49 - belinostat

ChemSpider ChemSpider:NCNRHFGMJRPRSK-MDZDMXLPSA-N
DailyMed belinostat
Wikipedia Belinostat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL408513



ACToR 414864-00-9
BindingDB 25150
Brenda 163478 75543 151865 39096
ChEBI 61076
DrugBank DB05015
eMolecules 28302879
EPA CompTox Dashboard DTXSID60194378
FDA SRS F4H96P17NZ
Guide to Pharmacology 7496
LINCS LSM-43181
MolPort MolPort-009-679-433
Nikkaji J2.920.351B J2.221.253B
PDBe 5OG
PubChem 6918638
PubChem: Drugs of the Future 12015640
PubChem: Thomson Pharma 14899204
Selleck Belinostat
SureChEMBL SCHEMBL375656
ZINC ZINC000003818726

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