Compound Detail

CHEMBL3289115

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CCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3289115
Phase	Preclinical
Structure Type	MOL
InChI Key	ACVBJGJCXIWMBN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.3

MW (Da)

2.69

ALogP

HBA

HBD

75.2

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.52

Ki 1 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1
Unchecked CHEMBL612545	Ki	6.37	6.37	430.0	1
Beta-glucuronidase CHEMBL2728	IC50	5.93	5.93	1170.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of Saccharomyces cerevisiae alpha-glucosidase for 15 mins by multipla...	26552899
Unchecked	Ki	=	430.0	nM	6.37	Competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase by multipla...	26552899
Beta-glucuronidase	IC50	=	1170.0	nM	5.93	Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitroph...	24844756
Beta-glucuronidase	IC50	=	1170.0	nM	5.93	Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glu...	31835168

PubMed	DOI	Target Context	# Activities
26552899	10.1016/j.bmc.2015.10.038	Unchecked	2
24844756	10.1016/j.bmc.2014.04.039	Beta-glucuronidase	1
24844756	10.1016/j.bmc.2014.04.039	PC-3	1
31835168	10.1016/j.ejmech.2019.111921	Beta-glucuronidase	1

Data from ChEMBL 36 via Core Engine