Compound Detail

CHEMBL4754483

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CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4754483
Phase	Preclinical
Structure Type	MOL
InChI Key	WSOIWDXKJUMMKR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

4.39

ALogP

HBA

HBD

75.3

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.21	7.21	62.0	1
WI-38 CHEMBL614391	IC50	4.96	4.96	10890.0	1
HT-29 CHEMBL384	IC50	4.84	4.84	14480.0	1
HL-60 CHEMBL383	IC50	4.69	4.69	20310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	62.0	nM	7.21	Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by pep...	32883643
WI-38	IC50	=	10890.0	nM	4.96	Antiproliferative activity against human WI-38 cells incubated for 72 hrs by MTT...	32883643
HT-29	IC50	=	14480.0	nM	4.84	Antiproliferative activity against human HT29 cells incubated for 72 hrs by MTT ...	32883643
HL-60	IC50	=	20310.0	nM	4.69	Antiproliferative activity against human HL60 cells incubated for 72 hrs by CCK8...	32883643

PubMed	DOI	Target Context	# Activities
32883643	10.1016/j.ejmech.2020.112780	Bromodomain-containing protein 4	2
32883643	10.1016/j.ejmech.2020.112780	HL-60	1
32883643	10.1016/j.ejmech.2020.112780	HT-29	1
32883643	10.1016/j.ejmech.2020.112780	WI-38	1

Data from ChEMBL 36 via Core Engine