Compound Detail

CHEMBL2047408

Enter ChEMBL ID:

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

CC1=C(COC(C)(C)OC=O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2047408
Phase	Preclinical
Structure Type	MOL
InChI Key	VJBIVFCLNSFNTO-KDKZKVEXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

556.7

MW (Da)

4.29

ALogP

HBA

HBD

111.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.74	4.655	18300.0	2
Vero CHEMBL391	IC50	4.73	4.645	18500.0	2
HeLa CHEMBL399	IC50	4.43	4.43	37300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	18300.0	nM	4.74	Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by...	22705001
Vero	IC50	=	18500.0	nM	4.73	Cytotoxicity against african green monkey Vero cells assessed as cell viability ...	22705001
MCF7	IC50	=	26900.0	nM	4.57	Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by...	22705001
Vero	IC50	=	27800.0	nM	4.56	Cytotoxicity against african green monkey Vero cells assessed as cell viability ...	22705001
HeLa	IC50	=	37300.0	nM	4.43	Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by...	22705001

PubMed	DOI	Target Context	# Activities
22705001	10.1016/j.ejmech.2012.05.032	Vero	3
22705001	10.1016/j.ejmech.2012.05.032	HeLa	2
22705001	10.1016/j.ejmech.2012.05.032	A549	2
22705001	10.1016/j.ejmech.2012.05.032	MCF7	2

Data from ChEMBL 36 via Core Engine