Compound Detail

CHEMBL4068988

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Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)CCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4068988
Phase	Preclinical
Structure Type	MOL
InChI Key	KLYIVVNLQIHWNI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

5.30

ALogP

HBA

HBD

42.1

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.55

Ki 2 meas. best 6.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	6.59	6.475	255.0	2
Bromodomain-containing protein 4 CHEMBL1163125	EC50	6.55	6.55	280.0	1
MX1 CHEMBL613704	EC50	5.85	5.85	1400.0	1

Parameter	Value	Units	Species
CL	166666.67	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	=	255.0	nM	6.59	TR-FRET Assay: Compound dilution series were prepared in DMSO via a 3-fold seria...	-
Bromodomain-containing protein 4	EC50	=	280.0	nM	6.55	Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing...	28268136
Bromodomain-containing protein 4	Ki	=	440.0	nM	6.36	Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig...	28268136
MX1	EC50	=	1400.0	nM	5.85	Antiproliferative activity against human MX1 cells incubated over 72 hrs by Cell...	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