Compound Detail

CHEMBL4864432

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C[C@H]1[C@@H](OCCN(CCO)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	CHEMBL4864432
Phase	Preclinical
Structure Type	MOL
InChI Key	BQVYATYPBIJYSM-PJYXLLSCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

681.9

MW (Da)

4.73

ALogP

HBA

HBD

115.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.23	6.23	590.0	1
H322 CHEMBL614573	IC50	5.78	5.78	1680.0	1
HepG2 CHEMBL395	IC50	5.76	5.76	1740.0	1
HeLa CHEMBL399	IC50	5.43	5.43	3720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	590.0	nM	6.23	Anticancer activity against human K562 cells assessed as inhibition of cell prol...	34399390
H322	IC50	=	1680.0	nM	5.78	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	=	3720.0	nM	5.43	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	34399390

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