Compound Detail

CHEMBL4162216

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CNC(=O)c3nc(C)c(C)nc3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4162216
Phase	Preclinical
Structure Type	MOL
InChI Key	WDVDQTUXZDQPDL-QMCBZFENSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

619.6

MW (Da)

3.11

ALogP

HBA

HBD

153.6

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	8.03	8.03	9.3	1
HepG2 CHEMBL395	IC50	7.93	7.93	11.7	1
L02 CHEMBL4296457	IC50	7.74	7.74	18.2	1
MCF7 CHEMBL387	IC50	7.4	7.4	39.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	9.3	nM	8.03	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	29886322
HepG2	IC50	=	11.7	nM	7.93	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr...	29886322
L02	IC50	=	18.2	nM	7.74	Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ...	29886322
MCF7	IC50	=	39.9	nM	7.4	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	29886322

PubMed	DOI	Target Context	# Activities
29886322	10.1016/j.ejmech.2018.05.052	HepG2	3
29886322	10.1016/j.ejmech.2018.05.052	A549	1
29886322	10.1016/j.ejmech.2018.05.052	L02	1
29886322	10.1016/j.ejmech.2018.05.052	MCF7	1

Data from ChEMBL 36 via Core Engine