Compound Detail

CHEMBL4742931

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CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4742931
Phase	Preclinical
Structure Type	MOL
InChI Key	GZGXQYOLXNNYED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

4.45

ALogP

HBA

HBD

78.5

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.68	6.68	208.0	1
HL-60 CHEMBL383	IC50	5.2	5.2	6370.0	1
WI-38 CHEMBL614391	IC50	5.0	5.0	9970.0	1
HT-29 CHEMBL384	IC50	4.63	4.63	23200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	208.0	nM	6.68	Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by pep...	32883643
HL-60	IC50	=	6370.0	nM	5.2	Antiproliferative activity against human HL60 cells incubated for 72 hrs by CCK8...	32883643
WI-38	IC50	=	9970.0	nM	5.0	Antiproliferative activity against human WI-38 cells incubated for 72 hrs by MTT...	32883643
HT-29	IC50	=	23200.0	nM	4.63	Antiproliferative activity against human HT29 cells incubated for 72 hrs by MTT ...	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