Compound Detail

CHEMBL4852064

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C[C@H]1[C@@H](OCCN(CCO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CCO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)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	CHEMBL4852064
Phase	Preclinical
Structure Type	MOL
InChI Key	WBQLDWVKPMSOFZ-ZNZIVKBUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

948.2

MW (Da)

7.96

ALogP

HBA

HBD

141.7

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C51H81NO15
MW	948.20
Aromatic Rings	0
Heavy Atoms	67
NP-Likeness	1.06

Activity Summary

IC50 4 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	8.0	8.0	10.0	1
HepG2 CHEMBL395	IC50	5.6	5.6	2510.0	1
HeLa CHEMBL399	IC50	5.23	5.23	5890.0	1
H322 CHEMBL614573	IC50	5.18	5.18	6610.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	10.0	nM	8.0	Anticancer activity against human K562 cells assessed as inhibition of cell prol...	34399390
HepG2	IC50	=	2510.0	nM	5.6	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	34399390
HeLa	IC50	=	5890.0	nM	5.23	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390
H322	IC50	=	6610.0	nM	5.18	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