Compound Detail

CHEMBL1956166

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COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@H]2CO)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1956166
Phase	Preclinical
Structure Type	MOL
InChI Key	GWCSSLSMGCFIFR-GWKPYITFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

2.83

ALogP

HBA

HBD

85.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.15	5.15	7070.0	1
Hep 3B2 CHEMBL4296437	IC50	4.5	4.5	31500.0	1
HepG2 CHEMBL395	IC50	4.41	4.41	38700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	7070.0	nM	5.15	Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-...	26774654
Hep 3B2	IC50	=	31500.0	nM	4.5	Cytotoxicity against human Hep3B cells assessed as decrease in cell viability af...	29567344
HepG2	IC50	=	38700.0	nM	4.41	Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af...	29567344

PubMed	DOI	Target Context	# Activities
22330636	10.1016/j.bmcl.2012.01.062	HT-29	2
22330636	10.1016/j.bmcl.2012.01.062	A549	2
22330636	10.1016/j.bmcl.2012.01.062	MCF7	2
22330636	10.1016/j.bmcl.2012.01.062	HCT-116	1
26774654	10.1016/j.bmcl.2016.01.008	ADMET	1
26774654	10.1016/j.bmcl.2016.01.008	NON-PROTEIN TARGET	1
29567344	10.1016/j.bmcl.2018.03.043	Hep 3B2	1
29567344	10.1016/j.bmcl.2018.03.043	HepG2	1

Data from ChEMBL 36 via Core Engine