Compound Detail

CHEMBL4470331

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)Oc1ccc(Cn2cnc(F)c2)c2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4470331
Phase	Preclinical
Structure Type	MOL
InChI Key	DRKSMDCXYZRRGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.3

MW (Da)

2.54

ALogP

HBA

HBD

57.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.16	7.16	70.0	1
MM1.S CHEMBL4296471	IC50	5.96	5.96	1100.0	1
MDA-MB-231 CHEMBL400	IC50	5.66	5.66	2200.0	1
MV4-11 CHEMBL613835	IC50	5.54	5.54	2900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	70.0	nM	7.16	Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG...	30529546
MM1.S	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter Gl...	30529546
MDA-MB-231	IC50	=	2200.0	nM	5.66	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by CellTi...	30529546
MV4-11	IC50	=	2900.0	nM	5.54	Antiproliferative activity against human MV4-11 cells after 72 hrs by CellTiter ...	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