Compound Detail

CHEMBL4216942

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(C)c4ccccc34)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4216942
Phase	Preclinical
Structure Type	MOL
InChI Key	LJJRENIONCCAPC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

4.95

ALogP

HBA

HBD

94.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.13

Ki 2 meas. best 7.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	Ki	7.65	7.36	22.5	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.13	6.98	74.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	Ki	=	22.5	nM	7.65	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	IC50	=	74.9	nM	7.13	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	Ki	=	85.1	nM	7.07	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	28463487
Bromodomain-containing protein 4	IC50	=	147.0	nM	6.83	Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta...	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