Compound Detail

CHEMBL4161461

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C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2O[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161461
Phase	Preclinical
Structure Type	MOL
InChI Key	VKFOMNYCDGCHTD-UDXBKRKXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.7

MW (Da)

4.22

ALogP

HBA

HBD

99.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.29	4.29	51100.0	1
MCF7 CHEMBL387	IC50	4.24	4.24	58220.0	1
DU-145 CHEMBL613508	IC50	4.21	4.21	62090.0	1
HeLa CHEMBL399	IC50	4.2	4.2	63750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	51100.0	nM	4.29	Cytotoxicity against human A549 cells assessed as reduction in cell viability af...	28482219
MCF7	IC50	=	58220.0	nM	4.24	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af...	28482219
DU-145	IC50	=	62090.0	nM	4.21	Cytotoxicity against human DU145 cells assessed as reduction in cell viability a...	28482219
HeLa	IC50	=	63750.0	nM	4.2	Cytotoxicity against human HeLa cells assessed as reduction in cell viability af...	28482219

PubMed	DOI	Target Context	# Activities
28482219	10.1016/j.ejmech.2017.04.065	Spodoptera litura	4
28482219	10.1016/j.ejmech.2017.04.065	DU-145	1
28482219	10.1016/j.ejmech.2017.04.065	HEK293	1
28482219	10.1016/j.ejmech.2017.04.065	MCF7	1
28482219	10.1016/j.ejmech.2017.04.065	A549	1
28482219	10.1016/j.ejmech.2017.04.065	HeLa	1

Data from ChEMBL 36 via Core Engine