Compound Detail

CHEMBL4867559

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N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4867559
Phase	Preclinical
Structure Type	MOL
InChI Key	QXBAVMHRENTKKG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

550.6

MW (Da)

6.27

ALogP

HBA

HBD

65.5

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Huh-7 CHEMBL614039	IC50	7.05	7.05	90.0	1
MCF7 CHEMBL387	IC50	6.42	6.42	380.0	1
Mahlavu CHEMBL4296473	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Huh-7	IC50	=	90.0	nM	7.05	Antiproliferative activity against human Huh-7 cells assessed as reduction in ce...	33951549
MCF7	IC50	=	380.0	nM	6.42	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	33951549
Mahlavu	IC50	=	500.0	nM	6.3	Antiproliferative activity against human Mahlavu cells assessed as reduction in ...	33951549

PubMed	DOI	Target Context	# Activities
33951549	10.1016/j.ejmech.2021.113489	Huh-7	17
33951549	10.1016/j.ejmech.2021.113489	Mahlavu	12
33951549	10.1016/j.ejmech.2021.113489	SNU-475	8
33951549	10.1016/j.ejmech.2021.113489	HepG2	7
33951549	10.1016/j.ejmech.2021.113489	Unchecked	6
33951549	10.1016/j.ejmech.2021.113489	Serine/threonine-protein kinase AKT	4
33951549	10.1016/j.ejmech.2021.113489	Mitogen-activated protein kinase; ERK1/ERK2	4
33951549	10.1016/j.ejmech.2021.113489	MCF7	1
33951549	10.1016/j.ejmech.2021.113489	Cellular tumor antigen p53	1
33951549	10.1016/j.ejmech.2021.113489	Molecular identity unknown	1

Data from ChEMBL 36 via Core Engine