Compound Detail

CHEMBL4863774

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](OCc2cc(CO[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc(C(=O)O)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	CHEMBL4863774
Phase	Preclinical
Structure Type	MOL
InChI Key	UOKDRKBJAFXDKV-FDLLFVCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

714.9

MW (Da)

6.83

ALogP

HBA

HBD

129.6

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C39H54O12
MW	714.85
Aromatic Rings	1
Heavy Atoms	51
NP-Likeness	1.56

Activity Summary

IC50 4 meas. best 6.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.75	6.75	180.0	1
HepG2 CHEMBL395	IC50	6.5	6.5	320.0	1
HeLa CHEMBL399	IC50	5.85	5.85	1410.0	1
H322 CHEMBL614573	IC50	5.15	5.15	7080.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	180.0	nM	6.75	Anticancer activity against human K562 cells assessed as inhibition of cell prol...	34399390
HepG2	IC50	=	320.0	nM	6.5	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	34399390
HeLa	IC50	=	1410.0	nM	5.85	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390
H322	IC50	=	7080.0	nM	5.15	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

Data from ChEMBL 36 via Core Engine