Compound Detail

CHEMBL4212515

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-n3cnc4ccccc43)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4212515
Phase	Preclinical
Structure Type	MOL
InChI Key	XAHJWGOHTQLOMU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.4

MW (Da)

4.73

ALogP

HBA

HBD

94.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.03

Ki 2 meas. best 8.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	8.55	8.275	2.8	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.03	7.78	9.4	2
MV4-11 CHEMBL613835	IC50	7.82	7.82	15.0	1
MOLM-13 CHEMBL3706572	IC50	6.58	6.58	262.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	Ki	=	2.8	nM	8.55	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	IC50	=	9.4	nM	8.03	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	Ki	=	9.9	nM	8.0	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
MV4-11	IC50	=	15.0	nM	7.82	Growth inhibition of human MV4-11 cells after 4 days by WST-8 assay	28463487
Bromodomain-containing protein 4	IC50	=	29.4	nM	7.53	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
MOLM-13	IC50	=	262.0	nM	6.58	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