Details of the Drug

General Information of Drug (ID: DM726HX)

Drug Name
MGCD-0103
Synonyms
Mocetinostat; MG 0103; MG 4230; MG 4915; MG 5026; MG0103; MG4230; MG4915; MG5206; MGCD 0103; MGCD0103; MG-0103; MG-4230; MG-4915; MG-5026; Mocetinostat, MGCD0103; N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide; N-(2-Aminophenyl)-4-((4-pyridin-3-ylpyrimidin-2-ylamino)methyl)benzamide
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25.Y Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [2]
Diffuse large B-cell lymphoma 2A81 Phase 1/2 [3]
Melanoma 2C30 Phase 1 [4]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 396.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H20N6O
IUPAC Name
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
Canonical SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4
InChI
InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
InChIKey
HRNLUBSXIHFDHP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9865515
ChEBI ID
CHEMBL94525
CAS Number
726169-73-9
UNII
A6GWB8T96J
DrugBank ID
DB11830
TTD ID
D00FHR
VARIDT ID
DR00735
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Inhibitor [1]
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Ceramide glucosyltransferase OTRT5P5I CEGT_HUMAN Gene/Protein Processing [6]
ERBB receptor feedback inhibitor 1 (ERRFI1) OT7VZ2IZ ERRFI_HUMAN Gene/Protein Processing [6]
G-protein coupled receptor 183 (GPR183) OTRILX7G GP183_HUMAN Gene/Protein Processing [6]
Histone H3.1t (H3-4) OTY6ITYF H31T_HUMAN Post-Translational Modifications [7]
Histone H4 (H4C1) OTB71W46 H4_HUMAN Post-Translational Modifications [7]
PH and SEC7 domain-containing protein 3 (PSD3) OTTN9B9O PSD3_HUMAN Gene/Protein Processing [6]
Programmed cell death 1 ligand 1 (CD274) OTJ0VFDL PD1L1_HUMAN Gene/Protein Processing [8]
Putative POTE ankyrin domain family member M (POTEM) OT7L2HGH POTEM_HUMAN Gene/Protein Processing [6]
Ral guanine nucleotide dissociation stimulator-like 1 (RGL1) OTY6ZHVA RGL1_HUMAN Gene/Protein Processing [6]
Sialidase-1 (NEU1) OTH9BY8Y NEUR1_HUMAN Gene/Protein Processing [6]
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Molecular Expression Atlas of This Drug

The Studied Disease Non-small-cell lung cancer
ICD Disease Classification 2C25.Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 1.54E-06 0.66 4.44
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7008).
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 Protein methyltransferases as a target class for drug discovery. Nat Rev Drug Discov. 2009 Sep;8(9):724-32.
6 Development and validation of the TGx-HDACi transcriptomic biomarker to detect histone deacetylase inhibitors in human TK6 cells. Arch Toxicol. 2021 May;95(5):1631-1645. doi: 10.1007/s00204-021-03014-2. Epub 2021 Mar 26.
7 A systematic assessment of radiation dose enhancement by 5-Aza-2'-deoxycytidine and histone deacetylase inhibitors in head-and-neck squamous cell carcinoma. Int J Radiat Oncol Biol Phys. 2009 Mar 1;73(3):904-12. doi: 10.1016/j.ijrobp.2008.10.032.
8 Essential role of HDAC6 in the regulation of PD-L1 in?melanoma. Mol Oncol. 2016 May;10(5):735-750. doi: 10.1016/j.molonc.2015.12.012. Epub 2016 Jan 6.