Compound Detail

CHEMBL242739

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O=c1c(-c2ccc(O)cc2)coc2c(O)c(O)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL242739
Phase	Preclinical
Structure Type	MOL
InChI Key	BMZFZTMWBCFKSS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

270.2

MW (Da)

2.58

ALogP

HBA

HBD

90.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 7.67

Ki 1 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Radical scavenging activity CHEMBL613712	IC50	7.67	7.67	21.5	1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 CHEMBL2331053	Ki	6.62	6.62	240.0	1
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 CHEMBL2331053	IC50	6.17	6.17	670.0	2
Xanthine dehydrogenase/oxidase CHEMBL1929	IC50	5.18	5.18	6600.0	1
Tyrosinase CHEMBL5346	IC50	4.95	4.95	11210.0	1
Melan-a CHEMBL4296474	IC50	4.91	4.91	12230.0	1
Plasmodium falciparum CHEMBL364	IC50	4.75	4.75	17800.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.74	4.74	18100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Radical scavenging activity	IC50	=	21.5	nM	7.67	Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins	18722771
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3	Ki	=	240.0	nM	6.62	Binding affinity to PFKFB3 (unknown origin)	32679452
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3	IC50	=	670.0	nM	6.17	Inhibition of PFKFB3 (unknown origin)	24398380
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3	IC50	=	670.0	nM	6.17	Inhibition of PFKFB3 (unknown origin)	32679452
Xanthine dehydrogenase/oxidase	IC50	=	6600.0	nM	5.18	Inhibition of xanthine oxidase assessed as decrease of superoxide generation	18722771
Tyrosinase	IC50	=	11210.0	nM	4.95	Inhibition of tyrosinase in mouse Melan-a cells by ELISA	20022495
Melan-a	IC50	=	12230.0	nM	4.91	Inhibition of melanin formation in mouse Melan-a cells after 5 days by ELISA	20022495
Plasmodium falciparum	IC50	=	17800.0	nM	4.75	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10	19572738
NON-PROTEIN TARGET	IC50	=	18100.0	nM	4.74	Antioxidant activity assessed as superoxide radical scavenging activity after 2 ...	20022495

PubMed	DOI	Target Context	# Activities
17400458	10.1016/j.bmc.2007.03.045	Urease subunit alpha/Urease subunit beta	4
24398380	10.1016/j.bmc.2013.12.041	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3	3
18722771	10.1016/j.bmcl.2008.08.016	Xanthine dehydrogenase/oxidase	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
32679452	10.1016/j.ejmech.2020.112612	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3	2
18722771	10.1016/j.bmcl.2008.08.016	Radical scavenging activity	1
19572738	10.1021/np900144c	Plasmodium falciparum	1
19572738	10.1021/np900144c	CHO	1
20022495	10.1016/j.bmcl.2009.12.021	Tyrosinase	1
20022495	10.1016/j.bmcl.2009.12.021	Melan-a	1
20022495	10.1016/j.bmcl.2009.12.021	NON-PROTEIN TARGET	1
20829041	10.1016/j.bmcl.2010.08.089	Unchecked	1
20800321	10.1016/j.ejmech.2010.08.016	Radical scavenging activity	1
22456307	10.1016/j.bmcl.2012.03.027	HCT-116	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine