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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL272980
CHEMBL272980
Compound Name MOCETINOSTAT
ChEMBL Synonyms MGCD0103 | MOCETINOSTAT | MGCD-0103 | MOCETINOSTAT DIHYDROBROMIDE
Max Phase 2
Trade Names
Molecular Formula C23H20N6O

Additional synonyms for CHEMBL272980 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2
Standard InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8 ...
Download InChI
Standard InChI Key HRNLUBSXIHFDHP-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL272980

Molecule Features

CHEMBL272980 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
Histone deacetylase 1 inhibitor Histone deacetylase 1 PubMed PubMed
Histone deacetylase 11 inhibitor Histone deacetylase 11 PubMed PubMed
Histone deacetylase 2 inhibitor Histone deacetylase 2 PubMed PubMed
Histone deacetylase 3 inhibitor Histone deacetylase 3 PubMed PubMed
Histone deacetylase 8 inhibitor Histone deacetylase 8 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Hodgkin DiseaseD006689EFO:0000183Hodgkins lymphoma2ClinicalTrials
LeiomyosarcomaD007890EFO:0000564leiomyosarcoma2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma2ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia2ClinicalTrials
CarcinomaD002277EFO:0000313carcinoma2ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma1ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm1ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-CellD015451EFO:0000095chronic lymphocytic leukemia2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials

Clinical Data

ClinicalTrials.gov MOCETINOSTAT
The Cochrane Collaboration MOCETINOSTAT

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 CHEMBL272980. 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
CHEMBL325 Histone deacetylase 1 Homo sapiens 1.000
CHEMBL1937 Histone deacetylase 2 Homo sapiens 1.000
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 0.999
CHEMBL4179 c-Jun N-terminal kinase 2 Homo sapiens 0.999
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.998
CHEMBL2637 c-Jun N-terminal kinase 3 Homo sapiens 0.997
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 0.995
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.994
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.984
CHEMBL2276 c-Jun N-terminal kinase 1 Homo sapiens 0.971
CHEMBL4224 Dual specificty protein kinase CLK1 Homo sapiens 0.965
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.930
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.386
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.383
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.369
CHEMBL5145 Serine/threonine-protein kinase B-raf Homo sapiens 0.250



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL325 Histone deacetylase 1 Homo sapiens 1.000
CHEMBL1937 Histone deacetylase 2 Homo sapiens 1.000
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 1.000
CHEMBL4179 c-Jun N-terminal kinase 2 Homo sapiens 1.000
CHEMBL4224 Dual specificty protein kinase CLK1 Homo sapiens 1.000
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 1.000
CHEMBL2276 c-Jun N-terminal kinase 1 Homo sapiens 0.999
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.998
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.998
CHEMBL2637 c-Jun N-terminal kinase 3 Homo sapiens 0.998
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.995
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.992
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.950
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.947
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.944
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.886
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.804
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.765
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.596
CHEMBL1991 Inhibitor of nuclear factor kappa B kinase beta subunit Homo sapiens 0.551

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
396.5 396.1699 3.99 6 105.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.13 3.78 4.49 4.49 4 30 0.43

Structural Alerts

There are 3 structural alerts for CHEMBL272980. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HRNLUBSXIHFDHP-UHFFFAOYSA-N
PubChem SID: 137276026
Wikipedia Mocetinostat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL272980



ACToR 726169-73-9
BindingDB 24624
Brenda 75545 205464
ChEBI 94525
DrugBank DB11830
eMolecules 32176474
EPA CompTox Dashboard DTXSID80222945
FDA SRS A6GWB8T96J
Guide to Pharmacology 7008
IBM Patent System EA73372B91F60AF4BE78ADB12BE44AA4
LINCS LSM-5344
MolPort MolPort-009-679-400
Nikkaji J2.554.200B
PubChem 9865515
PubChem: Thomson Pharma 14830272
Selleck MGCD0103(Mocetinostat)
SureChEMBL SCHEMBL157027
ZINC ZINC000013986811

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