Compound Detail

CHEMBL4856545

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C[C@H]1[C@@H](OCC(CO)(CO)CO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4856545
Phase	Preclinical
Structure Type	MOL
InChI Key	NYAUGRDFLXKNBF-DTIAUDSRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

668.8

MW (Da)

4.41

ALogP

HBA

HBD

132.8

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Jurkat CHEMBL397	IC50	6.32	6.32	480.0	1
786-0 CHEMBL613102	IC50	6.17	6.17	680.0	1
PC-3 CHEMBL390	IC50	5.86	5.86	1380.0	1
HeLa CHEMBL399	IC50	5.62	5.62	2410.0	1
MCF7 CHEMBL387	IC50	5.1	5.1	7900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Jurkat	IC50	=	480.0	nM	6.32	Anticancer activity against human Jurkat cells assessed as inhibition of cell pr...	34399390
786-0	IC50	=	680.0	nM	6.17	Anticancer activity against human 786-0 cells assessed as inhibition of cell pro...	34399390
PC-3	IC50	=	1380.0	nM	5.86	Anticancer activity against human PC-3 cells assessed as inhibition of cell prol...	34399390
HeLa	IC50	=	2410.0	nM	5.62	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390
MCF7	IC50	=	7900.0	nM	5.1	Anticancer activity against human MCF7 cells assessed as inhibition of cell prol...	34399390

PubMed	DOI	Target Context	# Activities
34399390	10.1016/j.ejmech.2021.113754	HeLa	1
34399390	10.1016/j.ejmech.2021.113754	PC-3	1
34399390	10.1016/j.ejmech.2021.113754	Jurkat	1
34399390	10.1016/j.ejmech.2021.113754	786-0	1
34399390	10.1016/j.ejmech.2021.113754	MCF7	1

Data from ChEMBL 36 via Core Engine