Compound Detail

CHEMBL521934

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COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL521934
Phase	Preclinical
Structure Type	MOL
InChI Key	ADNCDMHZHONBRR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

3.20

ALogP

HBA

HBD

87.4

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 4.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	4.83	4.83	14900.0	1
Leishmania amazonensis CHEMBL612877	IC50	4.83	4.83	14800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania amazonensis	IC50	=	14800.0	nM	4.83	Leishmanicidal activity against promastigote stage of Leishmania amazonensis MHO...	25659770
Xanthine dehydrogenase/oxidase	IC50	=	14900.0	nM	4.83	Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba...	29207340

PubMed	DOI	Target Context	# Activities
22429052	10.1021/np200932k	NON-PROTEIN TARGET	2
25659770	10.1016/j.ejmech.2015.01.012	L6	2
25659770	10.1016/j.ejmech.2015.01.012	Trypanosoma brucei gambiense	2
29207340	10.1016/j.ejmech.2017.11.071	Xanthine dehydrogenase/oxidase	2
17190457	10.1021/np060428x	Lu1	1
17190457	10.1021/np060428x	LNCaP	1
17190457	10.1021/np060428x	MCF7	1
17190457	10.1021/np060428x	HUVEC	1
25659770	10.1016/j.ejmech.2015.01.012	B16	1
25659770	10.1016/j.ejmech.2015.01.012	NON-PROTEIN TARGET	1
25659770	10.1016/j.ejmech.2015.01.012	Leishmania amazonensis	1
25659770	10.1016/j.ejmech.2015.01.012	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine