Compound Detail

CHEMBL3753562

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COC(=O)[C@]1(Cc2ccc(O)cc2)OC(=O)C(O)=C1c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3753562
Phase	Preclinical
Structure Type	MOL
InChI Key	AEKPZNDJHWFONI-LJQANCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.3

MW (Da)

2.08

ALogP

HBA

HBD

113.3

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.9	6.9	126.0	1
No relevant target CHEMBL2362975	IC50	4.07	4.07	86000.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	4.07	4.07	84500.0	1
Alpha glucosidase CHEMBL3833502	IC50	4.07	4.07	85130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	126.0	nM	6.9	Inhibition of Saccharomyces cerevisiae alpha-Glucosidase using p-nitrophenyl-alp...	26706176
Human immunodeficiency virus 1	IC50	=	84500.0	nM	4.07	Antiviral activity against VSV-G pseudotyped HIV1 infected in human SupT1 cells ...	29016131
Alpha glucosidase	IC50	=	85130.0	nM	4.07	Inhibition of alpha-glucosidase (unknown origin) using p-nitro-phenyl-alpha-D-gl...	29295795
No relevant target	IC50	=	86000.0	nM	4.07	Antioxidant activity assessed as DPPH radical scavenging activity incubated for ...	29295795

PubMed	DOI	Target Context	# Activities
29016131	10.1021/acs.jnatprod.6b00878	Human immunodeficiency virus 1	2
26706176	10.1016/j.bmcl.2015.12.009	Unchecked	1
29016131	10.1021/acs.jnatprod.6b00878	SUP-T1	1
29295795	10.1016/j.bmcl.2017.12.049	Alpha glucosidase	1
29295795	10.1016/j.bmcl.2017.12.049	No relevant target	1

Data from ChEMBL 36 via Core Engine