Compound Detail

CHEMBL3289608

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COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3289608
Phase	Preclinical
Structure Type	MOL
InChI Key	WACBUPFEGWUGPB-MIUGBVLSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.4

MW (Da)

0.35

ALogP

HBA

HBD

159.1

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Kd 3 meas. best 7.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-2 CHEMBL5880	Kd	7.45	7.45	35.6	1
Unchecked CHEMBL612545	Kd	6.96	6.96	110.0	1
Tumor necrosis factor CHEMBL1825	Kd	5.74	5.74	1820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-2	Kd	=	35.6	nM	7.45	Binding affinity to IL-2 (unknown origin)	24974349
Unchecked	Kd	=	110.0	nM	6.96	Binding affinity to Bcl-xL (unknown origin)	24974349
Tumor necrosis factor	Kd	=	1820.0	nM	5.74	Binding affinity to TNF-alpha (unknown origin)	24974349

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
24974349	10.1016/j.ejmech.2014.06.037	No relevant target	1
24974349	10.1016/j.ejmech.2014.06.037	Unchecked	1
24974349	10.1016/j.ejmech.2014.06.037	Interleukin-2	1
24974349	10.1016/j.ejmech.2014.06.037	Tumor necrosis factor	1
24974349	10.1016/j.ejmech.2014.06.037	HepG2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine