Compound Detail

CHEMBL4749568

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COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=C(C)C)C(=O)N3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4749568
Phase	Preclinical
Structure Type	MOL
InChI Key	XOKAKLORCVTXIO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

3.24

ALogP

HBA

HBD

84.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.03	7.03	94.0	1
HT-29 CHEMBL384	IC50	5.17	5.17	6680.0	1
WI-38 CHEMBL614391	IC50	5.0	5.0	9980.0	1
HL-60 CHEMBL383	IC50	4.78	4.78	16660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	94.0	nM	7.03	Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by pep...	32883643
HT-29	IC50	=	6680.0	nM	5.17	Antiproliferative activity against human HT29 cells incubated for 72 hrs by MTT ...	32883643
WI-38	IC50	=	9980.0	nM	5.0	Antiproliferative activity against human WI-38 cells incubated for 72 hrs by MTT...	32883643
HL-60	IC50	=	16660.0	nM	4.78	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