Compound Detail

CHEMBL4760454

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CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3ccsc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4760454
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXOSFXMDBVHACY-WEVVVXLNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

5.26

ALogP

HBA

HBD

94.0

PSA (Å²)

0.37

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	23390.0	1
A549 CHEMBL392	IC50	4.58	4.58	26340.0	1
HeLa CHEMBL399	IC50	4.49	4.49	32170.0	1
MCF7 CHEMBL387	IC50	4.41	4.41	39130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	IC50	=	23390.0	nM	4.63	Antiproliferative activity against human A-431 cells assessed as inhibition of c...	32679450
A549	IC50	=	26340.0	nM	4.58	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	32679450
HeLa	IC50	=	32170.0	nM	4.49	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	32679450
MCF7	IC50	=	39130.0	nM	4.41	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