Compound Detail

CHEMBL5399910

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CC(C)C(C(=O)Nc1ccc(C(=O)Nc2ccccc2N)nc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5399910
Phase	Preclinical
Structure Type	MOL
InChI Key	NNRSLYWHUKPYNM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.5

MW (Da)

4.29

ALogP

HBA

HBD

97.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	6.48	6.48	330.0	1
Histone deacetylase 3 CHEMBL1829	IC50	6.31	6.31	488.0	1
Histone deacetylase 8 CHEMBL3192	IC50	4.12	4.12	75200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	330.0	nM	6.48	Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (...	36549114
Histone deacetylase 3	IC50	=	488.0	nM	6.31	Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (...	36549114
Histone deacetylase 8	IC50	=	75200.0	nM	4.12	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