Compound Detail

CHEMBL4758501

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=C(C)C)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4758501
Phase	Preclinical
Structure Type	MOL
InChI Key	WJJUOBCZSSMRRO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.4

MW (Da)

3.55

ALogP

HBA

HBD

84.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.52	7.52	30.0	1
HL-60 CHEMBL383	IC50	5.81	5.81	1560.0	1
WI-38 CHEMBL614391	IC50	5.05	5.05	8950.0	1
HT-29 CHEMBL384	IC50	4.88	4.88	13040.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	30.0	nM	7.52	Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by pep...	32883643
HL-60	IC50	=	1560.0	nM	5.81	Antiproliferative activity against human HL60 cells incubated for 72 hrs by CCK8...	32883643
WI-38	IC50	=	8950.0	nM	5.05	Antiproliferative activity against human WI-38 cells incubated for 72 hrs by MTT...	32883643
HT-29	IC50	=	13040.0	nM	4.88	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