Compound Detail

CHEMBL4210448

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4ccncc34)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4210448
Phase	Preclinical
Structure Type	MOL
InChI Key	BJKLUCNVBMHLON-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

5.92

ALogP

HBA

HBD

89.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.78

Ki 2 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	7.28	7.195	52.3	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.78	6.64	167.0	2
MOLM-13 CHEMBL3706572	IC50	5.94	5.94	1140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	Ki	=	52.3	nM	7.28	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	Ki	=	78.6	nM	7.11	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	IC50	=	167.0	nM	6.78	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	IC50	=	316.0	nM	6.5	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
MOLM-13	IC50	=	1140.0	nM	5.94	Growth inhibition of human MOLM13 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