Compound Detail

CHEMBL1221722

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O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1221722
Phase	Preclinical
Structure Type	MOL
InChI Key	FOHXFLPXBUAOJM-LIBJPBHASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.4

MW (Da)

-0.83

ALogP

HBA

HBD

230.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.76

EC50 1 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	EC50	4.88	4.88	13100.0	1
Bifunctional epoxide hydrolase 2 CHEMBL2409	IC50	4.76	4.76	17230.0	1
Unchecked CHEMBL612545	IC50	4.7	4.7	19900.0	1
RAW264.7 CHEMBL612557	IC50	4.67	4.67	21200.0	1
Radical scavenging activity CHEMBL613712	IC50	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	EC50	=	13100.0	nM	4.88	Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ...	30234295
Bifunctional epoxide hydrolase 2	IC50	=	17230.0	nM	4.76	Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after ...	24679441
Unchecked	IC50	=	19900.0	nM	4.7	Inhibition of Saccharomyces cerevisiae alcohol dehydrogenase measured every 5 mi...	22377672
RAW264.7	IC50	=	21200.0	nM	4.67	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	24679441
Radical scavenging activity	IC50	=	28000.0	nM	4.55	Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ...	22377672

PubMed	DOI	Target Context	# Activities
24679441	10.1016/j.bmcl.2014.03.014	RAW264.7	6
22377672	10.1016/j.bmc.2012.02.002	Unchecked	3
24679441	10.1016/j.bmcl.2014.03.014	Bifunctional epoxide hydrolase 2	2
31427220	10.1016/j.bmcl.2019.07.048	Cryptococcus neoformans	2
31427220	10.1016/j.bmcl.2019.07.048	Candida tropicalis	1
30234295	10.1021/acs.jnatprod.8b00159	Trypanosoma brucei brucei	1
31427220	10.1016/j.bmcl.2019.07.048	Unchecked	1
31427220	10.1016/j.bmcl.2019.07.048	Trichophyton tonsurans	1
31427220	10.1016/j.bmcl.2019.07.048	Trichophyton rubrum	1
31427220	10.1016/j.bmcl.2019.07.048	Trichophyton mentagrophytes	1
31427220	10.1016/j.bmcl.2019.07.048	Nannizzia gypsea	1
31427220	10.1016/j.bmcl.2019.07.048	Saccharomyces cerevisiae	1
20092288	10.1021/np900530n	Vero	1
31427220	10.1016/j.bmcl.2019.07.048	Candida albicans	1
31427220	10.1016/j.bmcl.2019.07.048	Nakaseomyces glabratus	1
22377672	10.1016/j.bmc.2012.02.002	Radical scavenging activity	1
20092288	10.1021/np900530n	Human alphaherpesvirus 1	1

Data from ChEMBL 36 via Core Engine