Compound Detail

CHEMBL4850983

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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]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=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	CHEMBL4850983
Phase	Preclinical
Structure Type	MOL
InChI Key	LXCNKEAXRMGFEZ-JSRXEKJUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

716.0

MW (Da)

6.83

ALogP

HBA

HBD

132.8

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C41H65NO9
MW	715.97
Aromatic Rings	0
Heavy Atoms	51
NP-Likeness	2.70

Activity Summary

IC50 5 meas. best 6.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.22	6.22	600.0	1
786-0 CHEMBL613102	IC50	5.62	5.62	2400.0	1
HeLa CHEMBL399	IC50	5.45	5.45	3550.0	1
HepG2 CHEMBL395	IC50	5.34	5.34	4570.0	1
H322 CHEMBL614573	IC50	5.1	5.1	7940.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	600.0	nM	6.22	Anticancer activity against human K562 cells assessed as inhibition of cell prol...	34399390
786-0	IC50	=	2400.0	nM	5.62	Anticancer activity against human 786-0 cells assessed as inhibition of cell pro...	34399390
HeLa	IC50	=	3550.0	nM	5.45	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390
HepG2	IC50	=	4570.0	nM	5.34	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	34399390
H322	IC50	=	7940.0	nM	5.1	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