Compound Detail

CHEMBL4466159

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Cc1cc(-c2nc3ccccc3n2C(C)C2CCOCC2)cn(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4466159
Phase	Preclinical
Structure Type	MOL
InChI Key	VWXSUJYWCXZAIC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

3.70

ALogP

HBA

HBD

49.0

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.2	6.4	63.1	2
Bromodomain adjacent to zinc finger domain protein 2A CHEMBL3108642	IC50	6.3	5.25	501.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	63.1	nM	7.2	Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-termina...	31904959
Bromodomain adjacent to zinc finger domain protein 2A	IC50	=	501.19	nM	6.3	Inhibition of BAZ2A (unknown origin) by TR-FRET assay	31904959
Bromodomain-containing protein 4	IC50	=	2511.89	nM	5.6	Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-termina...	31904959
Bromodomain adjacent to zinc finger domain protein 2A	IC50	=	63095.73	nM	4.2	Inhibition of BAZ2A (unknown origin) by TR-FRET assay	31904959

PubMed	DOI	Target Context	# Activities
31904959	10.1021/acs.jmedchem.9b01670	Bromodomain-containing protein 4	2
31904959	10.1021/acs.jmedchem.9b01670	Bromodomain adjacent to zinc finger domain protein 2A	2
31904959	10.1021/acs.jmedchem.9b01670	Unchecked	2

Data from ChEMBL 36 via Core Engine