Compound Detail

CHEMBL4172466

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@H](C)[C@H](NC(=O)c1nc(C)c(C)nc1C)C(=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	CHEMBL4172466
Phase	Preclinical
Structure Type	MOL
InChI Key	UBIISTHNWMLIJY-LSMNFOIFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

675.7

MW (Da)

4.52

ALogP

HBA

HBD

153.6

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.92	6.92	119.0	1
HepG2 CHEMBL395	IC50	6.46	6.46	347.8	1
L02 CHEMBL4296457	IC50	6.38	6.38	419.7	1
MCF7 CHEMBL387	IC50	6.0	6.0	987.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	119.0	nM	6.92	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	29886322
HepG2	IC50	=	347.8	nM	6.46	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr...	29886322
L02	IC50	=	419.7	nM	6.38	Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ...	29886322
MCF7	IC50	=	987.6	nM	6.0	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	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