Compound Detail

CHEMBL4797662

Enter ChEMBL ID:

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

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4797662
Phase	Preclinical
Structure Type	MOL
InChI Key	YRWSYUOKYHJMNG-ZZXKWVIFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.5

MW (Da)

5.75

ALogP

HBA

HBD

85.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.98	4.98	10480.0	1
A-431 CHEMBL614069	IC50	4.88	4.88	13090.0	1
MCF7 CHEMBL387	IC50	4.84	4.84	14560.0	1
HeLa CHEMBL399	IC50	4.7	4.7	20060.0	1
L02 CHEMBL4296457	IC50	4.34	4.34	46040.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	10480.0	nM	4.98	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	32679450
A-431	IC50	=	13090.0	nM	4.88	Antiproliferative activity against human A-431 cells assessed as inhibition of c...	32679450
MCF7	IC50	=	14560.0	nM	4.84	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	32679450
HeLa	IC50	=	20060.0	nM	4.7	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	32679450
L02	IC50	=	46040.0	nM	4.34	Cytotoxicity against human L02 cells assessed as inhibition of cell proliferatio...	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