Compound Detail

CHEMBL3754161

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COc1cc(O)cc(C(=O)O)c1Oc1cc(C)cc(O)c1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3754161
Phase	Preclinical
Structure Type	MOL
InChI Key	HUSKSAPLDLBYCE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.3

MW (Da)

2.60

ALogP

HBA

HBD

133.5

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 2 meas. best 6.22

IC50 1 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.22	6.035	600.0	2
Unchecked CHEMBL612545	IC50	5.0	5.0	9900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	600.0	nM	6.22	Non-competitive inhibition of human alpha-glucosidase expressed in Saccharomyces...	27933892
Unchecked	Ki	=	1400.0	nM	5.85	Competitive inhibition of human alpha-glucosidase expressed in Saccharomyces cer...	27933892
Unchecked	IC50	=	9900.0	nM	5.0	Inhibition of human alpha-glucosidase expressed in Saccharomyces cerevisiae usin...	27933892

PubMed	DOI	Target Context	# Activities
27933892	10.1021/acs.jnatprod.6b00766	Unchecked	4
29016131	10.1021/acs.jnatprod.6b00878	Human immunodeficiency virus 1	2
26706176	10.1016/j.bmcl.2015.12.009	Unchecked	1
27933892	10.1021/acs.jnatprod.6b00766	MCF7	1
27933892	10.1021/acs.jnatprod.6b00766	HepG2	1
27933892	10.1021/acs.jnatprod.6b00766	Jurkat	1
27933892	10.1021/acs.jnatprod.6b00766	A549	1
27933892	10.1021/acs.jnatprod.6b00766	K562	1
27933892	10.1021/acs.jnatprod.6b00766	Caco-2	1
29016131	10.1021/acs.jnatprod.6b00878	SUP-T1	1

Data from ChEMBL 36 via Core Engine