Compound Detail

CHEMBL4798212

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Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)NO)[nH]c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4798212
Phase	Preclinical
Structure Type	MOL
InChI Key	JETVWIPZDARZAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.6

MW (Da)

4.51

ALogP

HBA

HBD

125.5

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	8.33	8.33	4.7	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.28	7.845	5.3	2
Histone deacetylase 1 CHEMBL325	IC50	7.53	7.53	29.5	1
MV4-11 CHEMBL613835	IC50	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	4.7	nM	8.33	Inhibition of HDAC6 (unknown origin) by fluorescence based assay	33077265
Bromodomain-containing protein 4	IC50	=	5.3	nM	8.28	Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,...	33077265
Histone deacetylase 1	IC50	=	29.5	nM	7.53	Inhibition of HDAC1 (unknown origin) by fluorescence based assay	33077265
Bromodomain-containing protein 4	IC50	=	38.6	nM	7.41	Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,...	33077265
MV4-11	IC50	=	180.0	nM	6.75	Antiproliferative activity against human MV4-11 cells assessed as cell viability...	33077265

PubMed	DOI	Target Context	# Activities
33077265	10.1016/j.ejmech.2020.112868	Bromodomain-containing protein 4	3
33077265	10.1016/j.ejmech.2020.112868	Histone deacetylase 1	2
33077265	10.1016/j.ejmech.2020.112868	Histone deacetylase 6	2
33077265	10.1016/j.ejmech.2020.112868	MV4-11	1

Data from ChEMBL 36 via Core Engine