Compound Detail

CHEMBL4582810

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CC(C)(C)OC(=O)Oc1ccc(Cn2ccnc2)c2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4582810
Phase	Preclinical
Structure Type	MOL
InChI Key	GBHRZQDNOKVUAU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.4

MW (Da)

3.79

ALogP

HBA

HBD

66.2

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.75	6.75	176.0	1
MM1.S CHEMBL4296471	IC50	5.75	5.75	1800.0	1
MV4-11 CHEMBL613835	IC50	4.94	4.94	11500.0	1
MDA-MB-231 CHEMBL400	IC50	4.5	4.5	31500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	176.0	nM	6.75	Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG...	30529546
MM1.S	IC50	=	1800.0	nM	5.75	Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter Gl...	30529546
MV4-11	IC50	=	11500.0	nM	4.94	Antiproliferative activity against human MV4-11 cells after 72 hrs by CellTiter ...	30529546
MDA-MB-231	IC50	=	31500.0	nM	4.5	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by CellTi...	30529546

PubMed	DOI	Target Context	# Activities
30529546	10.1016/j.ejmech.2018.11.018	Bromodomain-containing protein 4	2
30529546	10.1016/j.ejmech.2018.11.018	MV4-11	1
30529546	10.1016/j.ejmech.2018.11.018	MDA-MB-231	1
30529546	10.1016/j.ejmech.2018.11.018	MM1.S	1

Data from ChEMBL 36 via Core Engine