Compound Detail

CHEMBL454431

METHYL ORSELLINATE

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COC(=O)c1c(C)cc(O)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454431
Name	METHYL ORSELLINATE
Phase	Preclinical
Structure Type	MOL
InChI Key	NCCWCZLEACWJIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

182.2

MW (Da)

1.19

ALogP

HBA

HBD

66.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas.

EC50 1 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ryanodine receptor 2 CHEMBL4745	EC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ryanodine receptor 2	EC50	=	1100.0	nM	5.96	Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cel...	37922828

PubMed	DOI	Target Context	# Activities
33861594	10.1021/acs.jnatprod.0c01308	Staphylococcus aureus	4
11076561	10.1021/np0001326	Amaranthus hypochondriacus	2
11076561	10.1021/np0001326	Echinochloa crus-galli	2
33861594	10.1021/acs.jnatprod.0c01308	Candida albicans	2
33861594	10.1021/acs.jnatprod.0c01308	Cryptococcus neoformans	2
33861594	10.1021/acs.jnatprod.0c01308	Nannizzia gypsea	2
33861594	10.1021/acs.jnatprod.0c01308	Vero	2
19362837	10.1016/j.bmcl.2009.03.108	Tyrosine-protein phosphatase non-receptor type 1	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	1
28129981	10.1016/j.bmcl.2017.01.032	No relevant target	1
28129981	10.1016/j.bmcl.2017.01.032	Unchecked	1
37922828	10.1016/j.ejmech.2023.115910	Ryanodine receptor 2	1

Data from ChEMBL 36 via Core Engine