Compound Detail

CHEMBL4095330

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4095330
Phase	Preclinical
Structure Type	MOL
InChI Key	HEBJGQDORMSDGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.4

MW (Da)

3.56

ALogP

HBA

HBD

102.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.5

Ki 1 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	5.66	5.66	2200.0	1
MX1 CHEMBL613704	EC50	5.5	5.5	3200.0	1
Bromodomain-containing protein 4 CHEMBL1163125	EC50	5.35	5.35	4500.0	1

Parameter	Value	Units	Species
CL	100.0	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	=	2200.0	nM	5.66	Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig...	28268136
MX1	EC50	=	3200.0	nM	5.5	Antiproliferative activity against human MX1 cells incubated over 72 hrs by Cell...	28268136
Bromodomain-containing protein 4	EC50	=	4500.0	nM	5.35	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