Compound Detail

CHEMBL4072399

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CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1OC1CCC(F)(F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4072399
Phase	Preclinical
Structure Type	MOL
InChI Key	GATGIYWOEVHPEG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.5

MW (Da)

4.17

ALogP

HBA

HBD

86.6

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.6

Ki 1 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	6.96	6.96	110.0	1
MX1 CHEMBL613704	EC50	6.6	6.6	250.0	1
Bromodomain-containing protein 4 CHEMBL1163125	EC50	6.41	6.41	390.0	1

Parameter	Value	Units	Species
CL	35.0	mL.min-1.kg-1	Homo sapiens
CL	166.67	mL.min-1.kg-1	Mus musculus
CL	183.33	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	=	110.0	nM	6.96	Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) exp...	28368119
MX1	EC50	=	250.0	nM	6.6	Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl...	28368119
Bromodomain-containing protein 4	EC50	=	390.0	nM	6.41	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