Compound Detail

CHEMBL496662

HEXYLCAFFEATE

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CCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496662
Name	HEXYLCAFFEATE
Phase	Preclinical
Structure Type	MOL
InChI Key	NNQZIMJGJLIECD-VQHVLOKHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.3

MW (Da)

3.23

ALogP

HBA

HBD

66.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	EC50	6.47	6.02	340.0	2
Amyloid-beta precursor protein CHEMBL2487	EC50	5.29	5.29	5130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	EC50	=	340.0	nM	6.47	Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess...	18667320
RAW264.7	EC50	=	2677.0	nM	5.57	Cytotoxicity against mouse RAW264.7 cells assessed as cell survival after 24 hrs...	18667320
Amyloid-beta precursor protein	EC50	=	5130.0	nM	5.29	Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation aft...	28759879

PubMed	DOI	Target Context	# Activities
28759879	10.1016/j.ejmech.2017.07.026	Amyloid-beta precursor protein	4
18667320	10.1016/j.bmc.2008.07.006	RAW264.7	3
20650639	10.1016/j.bmc.2010.06.090	NON-PROTEIN TARGET	3
20650639	10.1016/j.bmc.2010.06.090	No relevant target	2
28759879	10.1016/j.ejmech.2017.07.026	Unchecked	2
28759879	10.1016/j.ejmech.2017.07.026	No relevant target	2
20650639	10.1016/j.bmc.2010.06.090	Radical scavenging activity	1

Data from ChEMBL 36 via Core Engine