Compound Detail

CHEMBL4173204

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COc1cc(/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4173204
Phase	Preclinical
Structure Type	MOL
InChI Key	DBQTYIWLEQDQHQ-KFPNGALKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

566.6

MW (Da)

-1.78

ALogP

HBA

HBD

208.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 4.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	4.35	4.35	45000.0	1
MCF7 CHEMBL387	IC50	4.11	4.11	78000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	45000.0	nM	4.35	Anticancer activity against human HT-29 cells assessed as cell growth inhibition...	32485531
MCF7	IC50	=	78000.0	nM	4.11	Anticancer activity against human MCF7 cells assessed as cell growth inhibition ...	32485531

PubMed	DOI	Target Context	# Activities
29407944	10.1016/j.ejmech.2018.01.037	Danio rerio	3
32485531	10.1016/j.ejmech.2020.112356	HT-29	1
32485531	10.1016/j.ejmech.2020.112356	MCF7	1
32485531	10.1016/j.ejmech.2020.112356	HEK293	1

Data from ChEMBL 36 via Core Engine