Compound Detail

CHEMBL5429446

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Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5429446
Phase	Preclinical
Structure Type	MOL
InChI Key	JHHYDBMDOANLJV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

4.25

ALogP

HBA

HBD

97.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	6.89	6.89	129.0	1
Histone deacetylase 3 CHEMBL1829	IC50	6.54	6.54	289.0	1
Histone deacetylase 8 CHEMBL3192	IC50	4.01	4.01	98400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	129.0	nM	6.89	Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (...	36549114
Histone deacetylase 3	IC50	=	289.0	nM	6.54	Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (...	36549114
Histone deacetylase 8	IC50	=	98400.0	nM	4.01	Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-38...	36549114

PubMed	DOI	Target Context	# Activities
36549114	10.1016/j.ejmech.2022.115022	Histone deacetylase 1	1
36549114	10.1016/j.ejmech.2022.115022	Histone deacetylase 3	1
36549114	10.1016/j.ejmech.2022.115022	Histone deacetylase 4	1
36549114	10.1016/j.ejmech.2022.115022	Histone deacetylase 6	1
36549114	10.1016/j.ejmech.2022.115022	Histone deacetylase 8	1

Data from ChEMBL 36 via Core Engine