Compound Detail

CHEMBL4161759

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CNCC(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161759
Phase	Preclinical
Structure Type	MOL
InChI Key	LNRWRWJXXLYLRM-ABDYDURRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.5

MW (Da)

2.18

ALogP

HBA

HBD

110.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	8.17	8.17	6.8	1
L02 CHEMBL4296457	IC50	8.02	8.02	9.6	1
MCF7 CHEMBL387	IC50	7.76	7.76	17.5	1
HepG2 CHEMBL395	IC50	7.6	7.6	24.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	6.8	nM	8.17	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	29886322
L02	IC50	=	9.6	nM	8.02	Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ...	29886322
MCF7	IC50	=	17.5	nM	7.76	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	29886322
HepG2	IC50	=	24.9	nM	7.6	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr...	29886322

PubMed	DOI	Target Context	# Activities
29886322	10.1016/j.ejmech.2018.05.052	A549	4
29886322	10.1016/j.ejmech.2018.05.052	L02	4
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