Compound Detail

CHEMBL4761693

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4761693
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHDGCCCWYRTENW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

4.87

ALogP

HBA

HBD

94.0

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.5	4.5	31870.0	1
A-431 CHEMBL614069	IC50	4.41	4.41	38910.0	1
HeLa CHEMBL399	IC50	4.4	4.4	39620.0	1
MCF7 CHEMBL387	IC50	4.36	4.36	43870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	31870.0	nM	4.5	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	32679450
A-431	IC50	=	38910.0	nM	4.41	Antiproliferative activity against human A-431 cells assessed as inhibition of c...	32679450
HeLa	IC50	=	39620.0	nM	4.4	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	32679450
MCF7	IC50	=	43870.0	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

Data from ChEMBL 36 via Core Engine