Compound Detail

CHEMBL1812995

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OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(O)cc3)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1812995
Phase	Preclinical
Structure Type	MOL
InChI Key	LKWXYXPBNAKWNA-VUNDNAJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.5

MW (Da)

-2.08

ALogP

HBA

HBD

219.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 4.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	4.62	4.62	24000.0	1
MCF7 CHEMBL387	IC50	4.14	4.14	72000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	24000.0	nM	4.62	Anticancer activity against human HT-29 cells assessed as cell growth inhibition...	32485531
MCF7	IC50	=	72000.0	nM	4.14	Anticancer activity against human MCF7 cells assessed as cell growth inhibition ...	32485531

PubMed	DOI	Target Context	# Activities
20866032	10.1021/jm1007006	Mus musculus	13
29407944	10.1016/j.ejmech.2018.01.037	Danio rerio	4
28837342	10.1021/acs.jnatprod.7b00197	Unchecked	2
20866032	10.1021/jm1007006	NON-PROTEIN TARGET	1
20866032	10.1021/jm1007006	Caco-2	1
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