Compound Detail

CHEMBL4210981

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)n[nH]c3C)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4210981
Phase	Preclinical
Structure Type	MOL
InChI Key	DBYMHTBRBURFFG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

4.40

ALogP

HBA

HBD

105.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.29

Ki 2 meas. best 7.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	7.71	7.705	19.7	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.29	7.245	51.7	2
MV4-11 CHEMBL613835	IC50	7.0	7.0	99.0	1
MOLM-13 CHEMBL3706572	IC50	6.63	6.63	233.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	Ki	=	19.7	nM	7.71	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	Ki	=	20.2	nM	7.7	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	IC50	=	51.7	nM	7.29	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	IC50	=	63.5	nM	7.2	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
MV4-11	IC50	=	99.0	nM	7.0	Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay	28463487
MOLM-13	IC50	=	233.0	nM	6.63	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