Compound Detail

CHEMBL4758855

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CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NO)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4758855
Phase	Preclinical
Structure Type	MOL
InChI Key	OFSHQSOIPYXKQN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.4

MW (Da)

2.58

ALogP

HBA

HBD

95.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.38	7.38	41.9	1
Histone deacetylase 3 CHEMBL1829	IC50	6.53	6.53	297.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.21	6.21	622.0	1
MV4-11 CHEMBL613835	IC50	5.3	5.3	5030.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	41.9	nM	7.38	Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus u...	32615502
Histone deacetylase 3	IC50	=	297.0	nM	6.53	Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus u...	32615502
Histone deacetylase 8	IC50	=	622.0	nM	6.21	Inhibition of recombinant full length human HDAC8 expressed in SF9 baculovirus u...	32615502
MV4-11	IC50	=	5030.0	nM	5.3	Cytotoxicity against human MV4-11 cells measured after 72 hrs by spectrophotomet...	32615502

PubMed	DOI	Target Context	# Activities
32615502	10.1016/j.ejmech.2020.112411	Unchecked	2
32615502	10.1016/j.ejmech.2020.112411	MV4-11	1
32615502	10.1016/j.ejmech.2020.112411	Histone deacetylase 3	1
32615502	10.1016/j.ejmech.2020.112411	Histone deacetylase 6	1
32615502	10.1016/j.ejmech.2020.112411	Histone deacetylase 8	1
32615502	10.1016/j.ejmech.2020.112411	Histone deacetylase 11	1

Data from ChEMBL 36 via Core Engine