Compound Detail

CHEMBL4094195

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O=c1c2cc(O)c(O)cc2oc2cccc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4094195
Phase	Preclinical
Structure Type	MOL
InChI Key	SIYGDHCRSSTGRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

244.2

MW (Da)

2.06

ALogP

HBA

HBD

90.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	4.18	4.18	65900.0	1
HepG2 CHEMBL395	IC50	4.08	4.08	83800.0	1
COLO 320 CHEMBL614257	IC50	4.07	4.07	85100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	65900.0	nM	4.18	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a...	28376372
HepG2	IC50	=	83800.0	nM	4.08	Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay	28376372
COLO 320	IC50	=	85100.0	nM	4.07	Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa...	28376372

PubMed	DOI	Target Context	# Activities
28376372	10.1016/j.ejmech.2017.03.068	MDA-MB-231	1
28376372	10.1016/j.ejmech.2017.03.068	MCF7	1
28376372	10.1016/j.ejmech.2017.03.068	HepG2	1
28376372	10.1016/j.ejmech.2017.03.068	K562	1
28376372	10.1016/j.ejmech.2017.03.068	COLO 320	1
30771603	10.1016/j.ejmech.2019.02.011	Oxidized purine nucleoside triphosphate hydrolase	1

Data from ChEMBL 36 via Core Engine