Compound Detail

CHEMBL4854265

Enter ChEMBL ID:

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

C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)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	CHEMBL4854265
Phase	Preclinical
Structure Type	MOL
InChI Key	HAYJWONZUZDKCH-RSSVWXAFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

660.9

MW (Da)

6.59

ALogP

HBA

HBD

106.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C39H64O8
MW	660.93
Aromatic Rings	0
Heavy Atoms	47
NP-Likeness	3.24

Activity Summary

IC50 5 meas. best 6.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.8	6.8	160.0	1
HeLa CHEMBL399	IC50	5.9	5.9	1260.0	1
HepG2 CHEMBL395	IC50	5.76	5.76	1740.0	1
786-0 CHEMBL613102	IC50	5.73	5.73	1860.0	1
H322 CHEMBL614573	IC50	5.11	5.11	7760.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	160.0	nM	6.8	Anticancer activity against human K562 cells assessed as inhibition of cell prol...	34399390
HeLa	IC50	=	1260.0	nM	5.9	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390
HepG2	IC50	=	1740.0	nM	5.76	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	34399390
786-0	IC50	=	1860.0	nM	5.73	Anticancer activity against human 786-0 cells assessed as inhibition of cell pro...	34399390
H322	IC50	=	7760.0	nM	5.11	Anticancer activity against human H322 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	K562	1
34399390	10.1016/j.ejmech.2021.113754	HepG2	1
34399390	10.1016/j.ejmech.2021.113754	H322	1
34399390	10.1016/j.ejmech.2021.113754	786-0	1

Data from ChEMBL 36 via Core Engine