Compound Detail

CHEMBL223046

VEDELIANIN

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CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)O3)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL223046
Name	VEDELIANIN
Phase	Preclinical
Structure Type	MOL
InChI Key	OYMAGMAEFPAAGU-HKYLTJPLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.6

MW (Da)

4.94

ALogP

HBA

HBD

110.4

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 7.82

EC50 2 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-87 MG CHEMBL614247	IC50	7.82	7.82	15.0	1
U-87 MG CHEMBL614247	EC50	7.52	7.52	30.0	1
A2780cisR CHEMBL614023	IC50	6.89	6.89	130.0	1
A549 CHEMBL392	EC50	6.72	6.72	190.0	1
A549 CHEMBL392	IC50	6.01	6.01	966.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	IC50	=	15.0	nM	7.82	Antiproliferative activity against human U-87 MG cells assessed as inhibition of...	37795600
U-87 MG	EC50	=	30.0	nM	7.52	Antiproliferative activity against human U87 cells after 72 hrs by MTS assay	28972755
A2780cisR	IC50	=	130.0	nM	6.89	Antiproliferative activity against drug-sensitive human A2780 cells	17326683
A549	EC50	=	190.0	nM	6.72	Antiproliferative activity against human A549 cells after 72 hrs by MTS assay	28972755
A549	IC50	=	966.0	nM	6.01	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	37795600

PubMed	DOI	Target Context	# Activities
17326683	10.1021/np060484y	A2780cisR	1
17236766	10.1016/j.bmcl.2006.11.096	NON-PROTEIN TARGET	1
28972755	10.1021/acs.jnatprod.7b00409	A549	1
28972755	10.1021/acs.jnatprod.7b00409	U-87 MG	1
37795600	10.1021/acs.jmedchem.3c01298	U-87 MG	1
37795600	10.1021/acs.jmedchem.3c01298	A549	1
37795600	10.1021/acs.jmedchem.3c01298	Oxysterol-binding protein 1	1

Data from ChEMBL 36 via Core Engine