Compound Detail

CHEMBL4097720

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Cn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4097720
Phase	Preclinical
Structure Type	MOL
InChI Key	LUILGIUVLRKZHB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.5

MW (Da)

4.15

ALogP

HBA

HBD

81.2

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.7

Ki 1 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	7.96	7.96	11.0	1
MX1 CHEMBL613704	EC50	7.7	7.7	20.0	1
Bromodomain-containing protein 4 CHEMBL1163125	EC50	7.4	7.4	40.0	1

Parameter	Value	Units	Species
CL	400.0	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	=	11.0	nM	7.96	Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig...	28268136
MX1	EC50	=	20.0	nM	7.7	Antiproliferative activity against human MX1 cells incubated over 72 hrs by Cell...	28268136
Bromodomain-containing protein 4	EC50	=	40.0	nM	7.4	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
28268136	10.1016/j.bmcl.2017.02.057	No relevant target	1

Data from ChEMBL 36 via Core Engine