Compound Detail

CHEMBL4217058

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3ccoc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4217058
Phase	Preclinical
Structure Type	MOL
InChI Key	HABBSNHUZCEWPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

4.65

ALogP

HBA

HBD

90.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.81

Ki 2 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	7.35	7.3	44.3	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.81	6.78	155.0	2
MV4-11 CHEMBL613835	IC50	5.54	5.54	2863.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	Ki	=	44.3	nM	7.35	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	Ki	=	56.4	nM	7.25	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	IC50	=	155.0	nM	6.81	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	IC50	=	180.0	nM	6.75	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
MV4-11	IC50	=	2863.0	nM	5.54	Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay	28463487

PubMed	DOI	Target Context	# Activities
28463487	10.1021/acs.jmedchem.7b00193	Bromodomain-containing protein 4	4
28463487	10.1021/acs.jmedchem.7b00193	MV4-11	1
28463487	10.1021/acs.jmedchem.7b00193	MOLM-13	1

Data from ChEMBL 36 via Core Engine