Compound Detail

CHEMBL4169082

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@@H]3CCCN3C(=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	CHEMBL4169082
Phase	Preclinical
Structure Type	MOL
InChI Key	SBTWKEUYYQIMJV-HMZKKSMUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

659.7

MW (Da)

3.98

ALogP

HBA

HBD

144.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.1	7.1	80.1	1
HepG2 CHEMBL395	IC50	6.95	6.95	111.6	1
MCF7 CHEMBL387	IC50	6.91	6.91	122.1	1
L02 CHEMBL4296457	IC50	6.88	6.88	132.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	80.1	nM	7.1	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	29886322
HepG2	IC50	=	111.6	nM	6.95	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr...	29886322
MCF7	IC50	=	122.1	nM	6.91	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	29886322
L02	IC50	=	132.3	nM	6.88	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	A549	1
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	L02	1

Data from ChEMBL 36 via Core Engine