Compound Detail

CHEMBL4746894

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)nc3)nc3c2CSCC3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4746894
Phase	Preclinical
Structure Type	MOL
InChI Key	MXYHSSRDGCUWEA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

4.33

ALogP

HBA

HBD

98.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1975 CHEMBL614348	IC50	4.86	4.86	13870.0	1
A549 CHEMBL392	IC50	4.84	4.84	14590.0	1
MCF7 CHEMBL387	IC50	4.76	4.76	17240.0	1
HeLa CHEMBL399	IC50	4.58	4.58	26250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1975	IC50	=	13870.0	nM	4.86	Antiproliferation activity against human NCI-H1975 cells harboring EGFR T790M/L8...	32912435
A549	IC50	=	14590.0	nM	4.84	Antiproliferation activity against human A549 cells assessed as reduction in cel...	32912435
MCF7	IC50	=	17240.0	nM	4.76	Antiproliferation activity against human MCF7 cells assessed as reduction in cel...	32912435
HeLa	IC50	=	26250.0	nM	4.58	Antiproliferation activity against human HeLa cells assessed as reduction in cel...	32912435

PubMed	DOI	Target Context	# Activities
32912435	10.1016/j.bmc.2020.115669	A549	1
32912435	10.1016/j.bmc.2020.115669	NCI-H1975	1
32912435	10.1016/j.bmc.2020.115669	HeLa	1
32912435	10.1016/j.bmc.2020.115669	MCF7	1
32912435	10.1016/j.bmc.2020.115669	L02	1
32912435	10.1016/j.bmc.2020.115669	Unchecked	1

Data from ChEMBL 36 via Core Engine