Compound Detail

CHEMBL4206466

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COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@]21O[C@@]3(C)[C@@H]1CO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4206466
Phase	Preclinical
Structure Type	MOL
InChI Key	SMQRKTIIIYTOTN-XWJJHAMOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

622.8

MW (Da)

2.21

ALogP

HBA

HBD

137.8

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 4 meas. best 5.34

Kd 1 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
14-3-3 protein zeta/delta CHEMBL4105899	Kd	8.05	8.05	9.0	1
OVCAR-3 CHEMBL614213	EC50	5.34	4.87	4600.0	2
A549 CHEMBL392	EC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
14-3-3 protein zeta/delta	Kd	=	9.0	nM	8.05	Binding affinity to 14-3-3zeta (unknown origin) assessed as stabilization of pro...	29398541
OVCAR-3	EC50	=	4600.0	nM	5.34	Growth inhibition of human OVCAR3 cells incubated for 7 days in presence of 400 ...	29398541
A549	EC50	=	17000.0	nM	4.77	Growth inhibition of human A549 cells incubated for 6 days in presence of 400 U/...	29398541
OVCAR-3	EC50	=	40000.0	nM	4.4	Growth inhibition of human OVCAR3 cells incubated for 7 days in absence of 400 U...	29398541

PubMed	DOI	Target Context	# Activities
29398541	10.1016/j.bmcl.2018.01.030	A549	8
29398541	10.1016/j.bmcl.2018.01.030	OVCAR-3	2
29398541	10.1016/j.bmcl.2018.01.030	14-3-3 protein zeta/delta	2

Data from ChEMBL 36 via Core Engine