Compound Detail

CHEMBL4786862

Enter ChEMBL ID:

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

CC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)nc3ccsc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4786862
Phase	Preclinical
Structure Type	MOL
InChI Key	LQSPOVYNKYYDBW-NYYWCZLTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

6.14

ALogP

HBA

HBD

85.4

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.71	4.71	19610.0	1
HeLa CHEMBL399	IC50	4.53	4.53	29410.0	1
A-431 CHEMBL614069	IC50	4.53	4.53	29230.0	1
MCF7 CHEMBL387	IC50	4.36	4.36	43440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	19610.0	nM	4.71	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	32679450
HeLa	IC50	=	29410.0	nM	4.53	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	32679450
A-431	IC50	=	29230.0	nM	4.53	Antiproliferative activity against human A-431 cells assessed as inhibition of c...	32679450
MCF7	IC50	=	43440.0	nM	4.36	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	32679450

PubMed	DOI	Target Context	# Activities
32679450	10.1016/j.ejmech.2020.112511	MCF7	1
32679450	10.1016/j.ejmech.2020.112511	HeLa	1
32679450	10.1016/j.ejmech.2020.112511	A-431	1
32679450	10.1016/j.ejmech.2020.112511	A549	1
32679450	10.1016/j.ejmech.2020.112511	L02	1

Data from ChEMBL 36 via Core Engine