Compound Detail

CHEMBL4061006

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CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4061006
Phase	Preclinical
Structure Type	MOL
InChI Key	HWOMYDFCOYGDGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.5

MW (Da)

3.40

ALogP

HBA

HBD

99.5

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.3

Ki 1 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	7.77	7.77	17.0	1
MX1 CHEMBL613704	EC50	7.3	7.3	50.0	1
Bromodomain-containing protein 4 CHEMBL1163125	EC50	6.82	6.82	150.0	1

Parameter	Value	Units	Species
CL	31.67	mL.min-1.kg-1	Homo sapiens
CL	53.33	mL.min-1.kg-1	Mus musculus
CL	53.33	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	Ki	=	17.0	nM	7.77	Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) exp...	28368119
MX1	EC50	=	50.0	nM	7.3	Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl...	28368119
Bromodomain-containing protein 4	EC50	=	150.0	nM	6.82	Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferas...	28368119

PubMed	DOI	Target Context	# Activities
28368119	10.1021/acs.jmedchem.7b00017	Liver	3
28368119	10.1021/acs.jmedchem.7b00017	Bromodomain-containing protein 4	2
28368119	10.1021/acs.jmedchem.7b00017	MX1	1

Data from ChEMBL 36 via Core Engine