MOCETINOSTAT


Synonyms	MGCD-0103 MGCD0103 Mocetinostat
Status
Molecule Category	Free-form
UNII	A6GWB8T96J
EPA CompTox	DTXSID80222945

Structure


InChI Key	HRNLUBSXIHFDHP-UHFFFAOYSA-N
Smiles	Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
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)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H20N6O
Molecular Weight	396.45
AlogP	3.99
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	105.82
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	30.0

Pharmacology

Mechanism of Action	Action	Reference
Histone deacetylase 1 inhibitor	INHIBITOR	PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4	-	570	-	-	-
Epigenetic regulator Eraser Histone deacetylase HDAC class I	-	22-950	-	9-265	80
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb	-	-	-	-	32-68
Epigenetic regulator Eraser Histone deacetylase HDAC class IV	-	590-600	-	-	-
Epigenetic regulator Writer Histone acetyltransferase SRC family	-	22	-	-	-
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	-	-	-	30
Unclassified protein	-	45	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	450-600	22-950	-	9-265	30-80

Target Conservation


Protein: Histone deacetylase 3 Description: Histone deacetylase 3 Organism : Homo sapiens O15379 ENSG00000171720












Protein: Histone deacetylase 1 Description: Histone deacetylase 1 Organism : Homo sapiens Q13547 ENSG00000116478












Protein: Histone deacetylase 2 Description: Histone deacetylase 2 Organism : Homo sapiens Q92769 ENSG00000196591













Protein: Histone deacetylase 11 Description: Histone deacetylase 11 Organism : Homo sapiens Q96DB2 ENSG00000163517













Protein: Histone deacetylase 8 Description: Histone deacetylase 8 Organism : Homo sapiens Q9BY41 ENSG00000147099

Related Entries

Cross References

Resources	Reference
ChEBI	94525
ChEMBL	CHEMBL272980
DrugBank	DB11830
FDA SRS	A6GWB8T96J
Guide to Pharmacology	7008
PubChem	9865515
SureChEMBL	SCHEMBL157027
ZINC	ZINC000013986811

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025