Compound Detail

CHEMBL4776819

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Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4776819
Phase	Preclinical
Structure Type	MOL
InChI Key	UIINOGWJPAPJTM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

677.7

MW (Da)

6.60

ALogP

HBA

HBD

151.5

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.82	8.28	1.5	2
MV4-11 CHEMBL613835	IC50	7.05	7.05	90.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.79	6.79	164.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	1.5	nM	8.82	Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,...	33077265
Bromodomain-containing protein 4	IC50	=	18.1	nM	7.74	Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,...	33077265
MV4-11	IC50	=	90.0	nM	7.05	Antiproliferative activity against human MV4-11 cells assessed as cell viability...	33077265
Histone deacetylase 1	IC50	=	164.0	nM	6.79	Inhibition of HDAC1 (unknown origin) by fluorescence based assay	33077265

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

Data from ChEMBL 36 via Core Engine