Compound Detail

CHEMBL186609

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COc1ccc2oc3ccccc3c(=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL186609
Phase	Preclinical
Structure Type	MOL
InChI Key	DVZCOQQFPCMIPO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

226.2

MW (Da)

2.95

ALogP

HBA

HBD

39.4

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.28	5.28	5300.0	1
Tyrosinase CHEMBL1973	IC50	5.07	5.07	8470.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] A	IC50	=	5300.0	nM	5.28	Concentration required to inhibit monoamine oxidase activity by 50%	15482934
Tyrosinase	IC50	=	8470.0	nM	5.07	Inhibition of Tyrosinase (unknown origin) using tyrosine as substrate incubated ...	33242700

PubMed	DOI	Target Context	# Activities
33242700	10.1016/j.bmc.2020.115873	Unchecked	3
29626799	10.1016/j.ejmech.2018.03.036	Danio rerio	2
29626799	10.1016/j.ejmech.2018.03.036	3T3-L1	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
33242700	10.1016/j.bmc.2020.115873	Tyrosinase	2
15482934	10.1016/j.bmcl.2004.08.066	Amine oxidase [flavin-containing] A	1
22014830	10.1016/j.bmcl.2011.09.088	Bacillus cereus	1
22014830	10.1016/j.bmcl.2011.09.088	Staphylococcus aureus	1
22014830	10.1016/j.bmcl.2011.09.088	Escherichia coli	1
22014830	10.1016/j.bmcl.2011.09.088	Moraxella catarrhalis	1
22014830	10.1016/j.bmcl.2011.09.088	Cryptococcus neoformans	1
22014830	10.1016/j.bmcl.2011.09.088	Candida albicans	1

Data from ChEMBL 36 via Core Engine