Compound Detail

CHEMBL4069994

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Cc1[nH]c(-c2cc(N)ccc2Oc2ccccc2)c2c1C(=O)CCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4069994
Phase	Preclinical
Structure Type	MOL
InChI Key	WEJMCQNBCYFALA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

4.88

ALogP

HBA

HBD

68.1

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.64

Ki 2 meas. best 6.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	6.83	6.755	148.0	2
MX1 CHEMBL613704	EC50	6.64	6.64	230.0	1
Bromodomain-containing protein 4 CHEMBL1163125	EC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	Ki	=	148.0	nM	6.83	TR-FRET Assay: Compound dilution series were prepared in DMSO via a 3-fold seria...	-
Bromodomain-containing protein 4	Ki	=	210.0	nM	6.68	Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig...	28268136
MX1	EC50	=	230.0	nM	6.64	Antiproliferative activity against human MX1 cells incubated over 72 hrs by Cell...	28268136
Bromodomain-containing protein 4	EC50	=	300.0	nM	6.52	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

Data from ChEMBL 36 via Core Engine