Compound Detail

CHEMBL4094644

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CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCCc1cc(Cl)ccc1O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4094644
Phase	Preclinical
Structure Type	MOL
InChI Key	OXEPSQPFKZWCSV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.0

MW (Da)

5.36

ALogP

HBA

HBD

86.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.8

Ki 1 meas. best 8.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	8.55	8.55	2.8	1
MX1 CHEMBL613704	EC50	7.8	7.8	16.0	1
Bromodomain-containing protein 4 CHEMBL1163125	EC50	7.46	7.46	35.0	1

Parameter	Value	Units	Species
CL	516.67	mL.min-1.kg-1	Homo sapiens
CL	4666.67	mL.min-1.kg-1	Mus musculus
CL	1833.33	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	=	2.8	nM	8.55	Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) exp...	28368119
MX1	EC50	=	16.0	nM	7.8	Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl...	28368119
Bromodomain-containing protein 4	EC50	=	35.0	nM	7.46	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	No relevant target	2
28368119	10.1021/acs.jmedchem.7b00017	MX1	1

Data from ChEMBL 36 via Core Engine