Compound Detail

CHEMBL3617994

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O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3617994
Phase	Preclinical
Structure Type	MOL
InChI Key	AFHJQYHRLPMKHU-WEZNYRQKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.4

MW (Da)

-0.89

ALogP

HBA

HBD

167.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.79

Ki 1 meas. best 4.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	4.79	4.775	16080.0	2
Bifunctional epoxide hydrolase 2 CHEMBL2409	Ki	4.56	4.56	27800.0	1
Bifunctional epoxide hydrolase 2 CHEMBL2409	IC50	4.39	4.39	41100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	16080.0	nM	4.79	Inhibition of SARS-CoV-2 papain-like protease using fluorescent substrate preinc...	35620927
Replicase polyprotein 1ab	IC50	=	17510.0	nM	4.76	Inhibition of SARS-CoV-2 papain-like protease assessed as viral protease-mediate...	35620927
Bifunctional epoxide hydrolase 2	Ki	=	27800.0	nM	4.56	Mixed-type inhibition of sEH (unknown origin) using PHOME as substrate assessed ...	26372074
Bifunctional epoxide hydrolase 2	IC50	=	41100.0	nM	4.39	Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formatio...	26372074

PubMed	DOI	Target Context	# Activities
26372074	10.1016/j.bmc.2015.09.003	Bifunctional epoxide hydrolase 2	4
35620927	10.1021/acs.jmedchem.2c00303	Replicase polyprotein 1ab	2
35620927	10.1021/acs.jmedchem.2c00303	Vero C1008	1

Data from ChEMBL 36 via Core Engine