Compound Detail

CHEMBL479500

XANTHOHUMOL D

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C=C(C)C(O)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL479500
Name	XANTHOHUMOL D
Phase	Preclinical
Structure Type	MOL
InChI Key	IIWLGOCXDBSFCM-RMKNXTFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

3.19

ALogP

HBA

HBD

107.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.62	5.62	2370.0	1
RAW264.7 CHEMBL612557	IC50	5.03	5.03	9400.0	1
MCF7 CHEMBL387	IC50	4.69	4.69	20600.0	1
PC-3 CHEMBL390	IC50	4.42	4.42	37880.0	1
HT-29 CHEMBL384	IC50	4.1	4.1	78830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2370.0	nM	5.62	Antioxidant activity assessed as concentration required for 50 % inhibition of m...	23434138
RAW264.7	IC50	=	9400.0	nM	5.03	Inhibition of LPS/IFN-gamma-induced NO production in mouse RAW264.7 cells after ...	15679315
MCF7	IC50	=	20600.0	nM	4.69	Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay	23434138
PC-3	IC50	=	37880.0	nM	4.42	Cytotoxicity against human PC3 cells after 72 hrs by SRB assay	23434138
HT-29	IC50	=	78830.0	nM	4.1	Cytotoxicity against human HT-29 cells after 72 hrs by SRB assay	23434138

PubMed	DOI	Target Context	# Activities
15679315	10.1021/np0499113	RAW264.7	2
23434138	10.1016/j.bmc.2013.01.026	HT-29	1
23434138	10.1016/j.bmc.2013.01.026	PC-3	1
23434138	10.1016/j.bmc.2013.01.026	MCF7	1
23434138	10.1016/j.bmc.2013.01.026	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine