Compound Detail

CHEMBL464362

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OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)c(O)c2)CCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL464362
Phase	Preclinical
Structure Type	MOL
InChI Key	LSEDQFLRUJOXDX-SBOHWPTNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.5

MW (Da)

1.04

ALogP

HBA

HBD

180.3

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	IC50	4.34	4.34	46100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.33	4.33	46200.0	1
RAW264.7 CHEMBL612557	IC50	4.09	4.09	81900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	IC50	=	46100.0	nM	4.34	Antioxidant activity assessed as DPPH radical scavenging activity incubated for ...	33422907
NON-PROTEIN TARGET	IC50	=	46200.0	nM	4.33	Antifibrotic activity against rat HSC-T6 cells assessed as inhibition of prolife...	21504848
RAW264.7	IC50	=	81900.0	nM	4.09	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	33422907

PubMed	DOI	Target Context	# Activities
33422907	10.1016/j.bmc.2020.115971	RAW264.7	3
21504848	10.1016/j.bmcl.2011.03.074	NON-PROTEIN TARGET	2
9834165	10.1021/np9801460	Protein kinase C alpha type	1
33422907	10.1016/j.bmc.2020.115971	No relevant target	1

Data from ChEMBL 36 via Core Engine