ML324   Click here for help

GtoPdb Ligand ID: 9584

Synonyms: ML-324 | MMV1580488
Immunopharmacology Ligand Antimalarial Ligand
Compound class: Synthetic organic
Comment: ML324 is a cell-permeable, small molecule inhibitor of lysine demethylase 4 (KDM4) family of histone modifying enzymes [2]. KDM4 demethylases are responsible for the removal of H3K9 trimethylation marks from histones. The family members exhibit substantial mechanistic redundancy [4]. ML324 demonstrates antiviral activity and is one of the chemotypes included in the Medicines for Malaria Pandemic Response Box (MMV PRB).

The compound also has antimalarial activity. The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 65.46
Molecular weight 349.18
XLogP 3.27
No. Lipinski's rules broken 0
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Canonical SMILES CN(CCCNC(=O)c1ccc(cc1)c1cc(O)c2c(c1)cccn2)C
Isomeric SMILES CN(CCCNC(=O)c1ccc(cc1)c1cc(O)c2c(c1)cccn2)C
InChI InChI=1S/C21H23N3O2/c1-24(2)12-4-11-23-21(26)16-8-6-15(7-9-16)18-13-17-5-3-10-22-20(17)19(25)14-18/h3,5-10,13-14,25H,4,11-12H2,1-2H3,(H,23,26)
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
Synonyms Click here for help
ML-324 | MMV1580488
Database Links Click here for help
BindingDB Ligand 79334
CAS Registry No. 1222800-79-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1398529
GtoPdb PubChem SID 340590215
PubChem CID 44143209
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