Compound Detail

CHEMBL4537302

Enter ChEMBL ID:

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

CCCc1ccc(-c2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4537302
Phase	Preclinical
Structure Type	MOL
InChI Key	WEHHTGPYZRUSBY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.4

MW (Da)

4.72

ALogP

HBA

HBD

56.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.44	6.44	361.3	1
SEM CHEMBL4296493	IC50	6.39	6.39	406.1	1
HT-29 CHEMBL384	IC50	6.27	6.27	540.9	1
HL-60 CHEMBL383	IC50	6.26	6.26	553.0	1
MDA-MB-231 CHEMBL400	IC50	5.81	5.81	1553.0	1
MCF7 CHEMBL387	IC50	5.55	5.55	2790.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	361.3	nM	6.44	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	31400707
SEM	IC50	=	406.1	nM	6.39	Antiproliferative activity against human SEM cells assessed as inhibition of cel...	31400707
HT-29	IC50	=	540.9	nM	6.27	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	31400707
HL-60	IC50	=	553.0	nM	6.26	Antiproliferative activity against human HL60 cells assessed as inhibition of ce...	31400707
MDA-MB-231	IC50	=	1553.0	nM	5.81	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	31400707
MCF7	IC50	=	2790.0	nM	5.55	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	31400707

PubMed	DOI	Target Context	# Activities
31400707	10.1016/j.ejmech.2019.111577	HeLa	1
31400707	10.1016/j.ejmech.2019.111577	HT-29	1
31400707	10.1016/j.ejmech.2019.111577	MCF7	1
31400707	10.1016/j.ejmech.2019.111577	MDA-MB-231	1
31400707	10.1016/j.ejmech.2019.111577	HL-60	1
31400707	10.1016/j.ejmech.2019.111577	SEM	1

Data from ChEMBL 36 via Core Engine