Compound Detail

CHEMBL4787376

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4787376
Phase	Preclinical
Structure Type	MOL
InChI Key	RYDPUWBIVIJBBR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.4

MW (Da)

4.09

ALogP

HBA

HBD

94.0

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	IC50	4.86	4.86	13860.0	1
HeLa CHEMBL399	IC50	4.76	4.76	17330.0	1
A549 CHEMBL392	IC50	4.58	4.58	26510.0	1
MCF7 CHEMBL387	IC50	4.42	4.42	37640.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	IC50	=	13860.0	nM	4.86	Antiproliferative activity against human A-431 cells assessed as inhibition of c...	32679450
HeLa	IC50	=	17330.0	nM	4.76	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	32679450
A549	IC50	=	26510.0	nM	4.58	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	32679450
MCF7	IC50	=	37640.0	nM	4.42	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

Data from ChEMBL 36 via Core Engine