Compound Detail

CHEMBL4082493

Enter ChEMBL ID:

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

COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cn(Cc2ccccc2)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4082493
Phase	Preclinical
Structure Type	MOL
InChI Key	CFXHJEAOEOTLQD-WXUKJITCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.5

MW (Da)

6.01

ALogP

HBA

HBD

49.7

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
4T1 CHEMBL612589	IC50	4.39	4.39	40840.0	1
BT-549 CHEMBL614072	IC50	4.39	4.39	40650.0	1
HeLa CHEMBL399	IC50	4.3	4.3	50120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BT-549	IC50	=	40650.0	nM	4.39	Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay	28038323
4T1	IC50	=	40840.0	nM	4.39	Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay	28038323
HeLa	IC50	=	50120.0	nM	4.3	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	28038323

PubMed	DOI	Target Context	# Activities
28038323	10.1016/j.ejmech.2016.12.043	A549	1
28038323	10.1016/j.ejmech.2016.12.043	MDA-MB-231	1
28038323	10.1016/j.ejmech.2016.12.043	BT-549	1
28038323	10.1016/j.ejmech.2016.12.043	4T1	1
28038323	10.1016/j.ejmech.2016.12.043	PC-3	1
28038323	10.1016/j.ejmech.2016.12.043	DU-145	1
28038323	10.1016/j.ejmech.2016.12.043	HGC-27	1
28038323	10.1016/j.ejmech.2016.12.043	HeLa	1

Data from ChEMBL 36 via Core Engine