Compound Detail

CHEMBL2047406

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2047406
Phase	Preclinical
Structure Type	MOL
InChI Key	JTZPNCJAOIXLBY-MJLZLXPLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

2.39

ALogP

HBA

HBD

116.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.22	4.89	6000.0	2
HeLa CHEMBL399	IC50	4.51	4.455	31100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	6000.0	nM	5.22	Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by...	22705001
MCF7	IC50	=	27700.0	nM	4.56	Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by...	22705001
HeLa	IC50	=	31100.0	nM	4.51	Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by...	22705001
HeLa	IC50	=	40000.0	nM	4.4	Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by...	22705001

PubMed	DOI	Target Context	# Activities
22705001	10.1016/j.ejmech.2012.05.032	Vero	3
22705001	10.1016/j.ejmech.2012.05.032	HeLa	2
22705001	10.1016/j.ejmech.2012.05.032	A549	2
22705001	10.1016/j.ejmech.2012.05.032	MCF7	2

Data from ChEMBL 36 via Core Engine