Compound Detail

CHEMBL4849991

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C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)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	CHEMBL4849991
Phase	Preclinical
Structure Type	MOL
InChI Key	QNOQDUKVYDJQGW-UGJYCHINSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

642.9

MW (Da)

8.74

ALogP

HBA

HBD

83.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C39H62O7
MW	642.92
Aromatic Rings	0
Heavy Atoms	46
NP-Likeness	2.78

Activity Summary

IC50 3 meas. best 6.01

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.01	6.01	970.0	1
786-0 CHEMBL613102	IC50	5.75	5.75	1800.0	1
HeLa CHEMBL399	IC50	5.41	5.41	3900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	970.0	nM	6.01	Anticancer activity against human PC-3 cells assessed as inhibition of cell prol...	34399390
786-0	IC50	=	1800.0	nM	5.75	Anticancer activity against human 786-0 cells assessed as inhibition of cell pro...	34399390
HeLa	IC50	=	3900.0	nM	5.41	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390

Literature References

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	786-0	1

Data from ChEMBL 36 via Core Engine