Compound Detail

CHEMBL4750496

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COc1cccc(Nc2nc(Oc3cccc(NC(=O)/C=C/C(C)C)c3)c3sccc3n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4750496
Phase	Preclinical
Structure Type	MOL
InChI Key	GCTWALQGKHJQEA-ZHACJKMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.6

MW (Da)

6.39

ALogP

HBA

HBD

85.4

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	IC50	4.63	4.63	23380.0	1
HeLa CHEMBL399	IC50	4.57	4.57	27040.0	1
A549 CHEMBL392	IC50	4.43	4.43	37100.0	1
MCF7 CHEMBL387	IC50	4.36	4.36	43850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	IC50	=	23380.0	nM	4.63	Antiproliferative activity against human A-431 cells assessed as inhibition of c...	32679450
HeLa	IC50	=	27040.0	nM	4.57	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	32679450
A549	IC50	=	37100.0	nM	4.43	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	32679450
MCF7	IC50	=	43850.0	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