Compound Detail

CHEMBL464363

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Oc1ccc(CCCC[C@@H](O)CCc2ccc(O)c(O)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL464363
Phase	Preclinical
Structure Type	MOL
InChI Key	KCWHZHZEQUHBCW-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

3.22

ALogP

HBA

HBD

101.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	5.28	4.99	5200.0	3
No relevant target CHEMBL2362975	IC50	4.94	4.785	11600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	5200.0	nM	5.28	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	33422907
RAW264.7	IC50	=	10200.0	nM	4.99	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	33422907
No relevant target	IC50	=	11600.0	nM	4.94	Antioxidant activity assessed as nitroblue tetrazolium superoxide radical scaven...	33422907
RAW264.7	IC50	=	20000.0	nM	4.7	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	33422907
No relevant target	IC50	=	23300.0	nM	4.63	Antioxidant activity assessed as DPPH radical scavenging activity incubated for ...	33422907

PubMed	DOI	Target Context	# Activities
33422907	10.1016/j.bmc.2020.115971	RAW264.7	5
23465614	10.1016/j.bmcl.2013.01.127	3T3-L1	3
33422907	10.1016/j.bmc.2020.115971	No relevant target	2
9834165	10.1021/np9801460	Protein kinase C alpha type	1

Data from ChEMBL 36 via Core Engine