Compound Detail

CHEMBL4800491

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3ccsc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4800491
Phase	Preclinical
Structure Type	MOL
InChI Key	PADZZBHDKWJGKM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

5.36

ALogP

HBA

HBD

85.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1975 CHEMBL614348	IC50	6.68	6.68	206.6	1
A549 CHEMBL392	IC50	5.07	5.07	8610.0	1
A-431 CHEMBL614069	IC50	5.03	5.03	9300.0	1
MCF7 CHEMBL387	IC50	4.8	4.8	15990.0	1
HeLa CHEMBL399	IC50	4.58	4.58	26090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1975	IC50	=	206.6	nM	6.68	Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8...	32679450
A549	IC50	=	8610.0	nM	5.07	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	32679450
A-431	IC50	=	9300.0	nM	5.03	Antiproliferative activity against human A-431 cells assessed as inhibition of c...	32679450
MCF7	IC50	=	15990.0	nM	4.8	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	32679450
HeLa	IC50	=	26090.0	nM	4.58	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	32679450

PubMed	DOI	Target Context	# Activities
32679450	10.1016/j.ejmech.2020.112511	NCI-H1975	3
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