Compound Detail

CHEMBL4164579

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=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	CHEMBL4164579
Phase	Preclinical
Structure Type	MOL
InChI Key	FAWOCGMSVJNLFB-AFKLIHKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

562.6

MW (Da)

3.99

ALogP

HBA

HBD

124.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	7.24	7.24	57.8	1
MCF7 CHEMBL387	IC50	7.2	7.2	63.5	1
A549 CHEMBL392	IC50	7.11	7.11	76.9	1
L02 CHEMBL4296457	IC50	6.94	6.94	114.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	57.8	nM	7.24	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr...	29886322
MCF7	IC50	=	63.5	nM	7.2	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	29886322
A549	IC50	=	76.9	nM	7.11	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	29886322
L02	IC50	=	114.9	nM	6.94	Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ...	29886322

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

Data from ChEMBL 36 via Core Engine