Compound Detail

CHEMBL4854516

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C[C@H]1[C@@H](OC(=O)CCC(=O)O[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	CHEMBL4854516
Phase	Preclinical
Structure Type	MOL
InChI Key	OTIARJABKBSMJX-GCHYGJMVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.8

MW (Da)

5.27

ALogP

HBA

HBD

126.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
786-0 CHEMBL613102	IC50	6.89	6.89	130.0	1
HeLa CHEMBL399	IC50	6.0	6.0	990.0	1
PC-3 CHEMBL390	IC50	5.94	5.94	1160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
786-0	IC50	=	130.0	nM	6.89	Anticancer activity against human 786-0 cells assessed as inhibition of cell pro...	34399390
HeLa	IC50	=	990.0	nM	6.0	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390
PC-3	IC50	=	1160.0	nM	5.94	Anticancer activity against human PC-3 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