Compound Detail

CHEMBL4859809

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C[C@H]1[C@@H](OCc2cc(O)cc(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)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	CHEMBL4859809
Phase	Preclinical
Structure Type	MOL
InChI Key	TXKNWJAUWUEYIC-QDVUPYSOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

686.8

MW (Da)

6.84

ALogP

HBA

HBD

112.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C38H54O11
MW	686.84
Aromatic Rings	1
Heavy Atoms	49
NP-Likeness	1.72

Activity Summary

IC50 3 meas. best 6.06

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	6.06	6.06	870.0	1
HeLa CHEMBL399	IC50	5.34	5.34	4570.0	1
H322 CHEMBL614573	IC50	5.26	5.26	5500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	870.0	nM	6.06	Anticancer activity against human HepG2 cells assessed as inhibition of cell pro...	34399390
HeLa	IC50	=	4570.0	nM	5.34	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390
H322	IC50	=	5500.0	nM	5.26	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