Compound Detail

CHEMBL4854283

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C[C@H]1[C@@H](OCCOc2cc(CN(C)C)cc(OCCO[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)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	CHEMBL4854283
Phase	Preclinical
Structure Type	MOL
InChI Key	SPLBMIKUSDRKMK-UARZIFDOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

788.0

MW (Da)

6.96

ALogP

HBA

HBD

114.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C43H65NO12
MW	787.99
Aromatic Rings	1
Heavy Atoms	56
NP-Likeness	1.11

Activity Summary

IC50 4 meas. best 6.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.24	6.24	580.0	1
H322 CHEMBL614573	IC50	6.1	6.1	790.0	1
HepG2 CHEMBL395	IC50	5.76	5.76	1740.0	1
HeLa CHEMBL399	IC50	5.75	5.75	1780.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	580.0	nM	6.24	Anticancer activity against human K562 cells assessed as inhibition of cell prol...	34399390
H322	IC50	=	790.0	nM	6.1	Anticancer activity against human H322 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
HeLa	IC50	=	1780.0	nM	5.75	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	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