Compound Detail

CHEMBL4074891

Enter ChEMBL ID:

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

Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4074891
Phase	Preclinical
Structure Type	MOL
InChI Key	JFZJRGWCQQBHCT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.4

MW (Da)

3.53

ALogP

HBA

HBD

114.3

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.18

Ki 1 meas. best 6.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	6.43	6.43	370.0	1
MX1 CHEMBL613704	EC50	6.18	6.18	660.0	1
Bromodomain-containing protein 4 CHEMBL1163125	EC50	5.64	5.64	2300.0	1

Parameter	Value	Units	Species
CL	135.0	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	Ki	=	370.0	nM	6.43	Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig...	28268136
MX1	EC50	=	660.0	nM	6.18	Antiproliferative activity against human MX1 cells incubated over 72 hrs by Cell...	28268136
Bromodomain-containing protein 4	EC50	=	2300.0	nM	5.64	Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing...	28268136

PubMed	DOI	Target Context	# Activities
28268136	10.1016/j.bmcl.2017.02.057	Bromodomain-containing protein 4	2
28268136	10.1016/j.bmcl.2017.02.057	MX1	1
28268136	10.1016/j.bmcl.2017.02.057	Liver	1

Data from ChEMBL 36 via Core Engine