Compound Detail

CHEMBL4172889

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN(C)C(=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	CHEMBL4172889
Phase	Preclinical
Structure Type	MOL
InChI Key	MJSQMQZWBXTBOP-ONBUHFIZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

633.6

MW (Da)

3.45

ALogP

HBA

HBD

144.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L02 CHEMBL4296457	IC50	7.8	7.8	15.8	1
A549 CHEMBL392	IC50	7.7	7.7	20.1	1
HepG2 CHEMBL395	IC50	7.23	7.23	58.3	1
MCF7 CHEMBL387	IC50	7.18	7.18	66.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L02	IC50	=	15.8	nM	7.8	Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ...	29886322
A549	IC50	=	20.1	nM	7.7	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	29886322
HepG2	IC50	=	58.3	nM	7.23	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr...	29886322
MCF7	IC50	=	66.4	nM	7.18	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	A549	1
29886322	10.1016/j.ejmech.2018.05.052	L02	1
29886322	10.1016/j.ejmech.2018.05.052	HepG2	1
29886322	10.1016/j.ejmech.2018.05.052	MCF7	1

Data from ChEMBL 36 via Core Engine