Compound Detail

CHEMBL473518

RHAPONTIGENIN

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COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL473518
Name	RHAPONTIGENIN
Phase	Preclinical
Structure Type	MOL
InChI Key	WHKSEHKYYXHCTA-ONEGZZNKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.3

MW (Da)

3.29

ALogP

HBA

HBD

58.9

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 6.54

Ki 1 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1A1 CHEMBL2231	Ki	7.05	7.05	90.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	6.54	6.54	290.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	4.67	4.67	21300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1A1	Ki	=	90.0	nM	7.05	Mechanism based inhibition of human cytochrome P450 1A1 measured by 7-ethoxyreso...	16248836
Prostaglandin G/H synthase 1	IC50	=	290.0	nM	6.54	Inhibition of COX1	18487053
Prostaglandin G/H synthase 2	IC50	=	21300.0	nM	4.67	Inhibition of COX2	18487053

PubMed	DOI	Target Context	# Activities
16248836	10.2174/138920005774330639	Cytochrome P450 1A1	2
28576617	10.1016/j.bmcl.2017.05.025	Transient receptor potential cation channel subfamily A member 1	2
18487053	10.1016/j.bmc.2008.04.031	Prostaglandin G/H synthase 1	1
18487053	10.1016/j.bmc.2008.04.031	Prostaglandin G/H synthase 2	1
24239390	10.1016/j.bmc.2013.10.038	A2780	1

Data from ChEMBL 36 via Core Engine