Compound Detail

CHEMBL234316

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COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL234316
Phase	Preclinical
Structure Type	MOL
InChI Key	CQLRUIIRRZYHHS-LFXZADKFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.4

MW (Da)

-0.24

ALogP

HBA

HBD

199.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 5.42

EC50 1 meas. best 4.73

Ki 1 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Monocyte CHEMBL614076	IC50	5.42	5.42	3800.0	1
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	5.13	5.08	7400.0	2
No relevant target CHEMBL2362975	IC50	5.09	4.72	8200.0	2
C2C12 CHEMBL612655	EC50	4.73	4.73	18500.0	1
Aorta CHEMBL613606	IC50	4.63	4.63	23600.0	1
Bifunctional epoxide hydrolase 2 CHEMBL2409	Ki	4.53	4.53	29700.0	1
Bifunctional epoxide hydrolase 2 CHEMBL2409	IC50	4.52	4.52	30100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Monocyte	IC50	=	3800.0	nM	5.42	Inhibition of procoagulant activity in monocyte from human blood assessed as cou...	8882428
Aldo-keto reductase family 1 member B1	IC50	=	7400.0	nM	5.13	Inhibition of Sprague-Dawley rat lens aldose reductase	22264115
No relevant target	IC50	=	8200.0	nM	5.09	Inhibition of advanced glycation end-products formation after 14 days by spectro...	22264115
Aldo-keto reductase family 1 member B1	IC50	=	9300.0	nM	5.03	Inhibition of Sprague-Dawley rat lens aldose reductase	22264115
C2C12	EC50	=	18500.0	nM	4.73	Increase in glucose uptake in mouse C2C12 cells incubated for 18 hrs using [3H]-...	22738356
Aorta	IC50	=	23600.0	nM	4.63	Vasorelaxation activity in Sprague-Dawley rat aortic assessed as inhibition of p...	18217715
Bifunctional epoxide hydrolase 2	Ki	=	29700.0	nM	4.53	Mixed type inhibition of sEH (unknown origin) using varying levels of PHOME as s...	27246857
Bifunctional epoxide hydrolase 2	IC50	=	30100.0	nM	4.52	Inhibition of sEH (unknown origin) assessed as reduction in 6-methoxy-2-naphthal...	27246857
No relevant target	IC50	=	44400.0	nM	4.35	Inhibition of advanced glycation end-products formation after 14 days by spectro...	22264115

PubMed	DOI	Target Context	# Activities
25497988	10.1016/j.bmcl.2014.11.054	RAW264.7	3
25769817	10.1016/j.bmcl.2015.02.048	Unchecked	3
27246857	10.1016/j.bmc.2016.05.034	Bifunctional epoxide hydrolase 2	3
22264115	10.1021/np200646e	No relevant target	2
22264115	10.1021/np200646e	Aldo-keto reductase family 1 member B1	2
22738356	10.1021/np3001317	C2C12	2
17287127	10.1016/j.bmc.2007.01.035	Tyrosinase	1
18217715	10.1021/np070564h	Aorta	1
8882428	10.1021/np960057s	Monocyte	1
21907578	10.1016/j.bmcl.2011.08.077	Unchecked	1
23062825	10.1016/j.bmc.2012.09.040	Acetylcholinesterase	1
23062825	10.1016/j.bmc.2012.09.040	Cholinesterase	1
27314621	10.1021/acs.jnatprod.6b00274	No relevant target	1
32118424	10.1021/acs.jnatprod.9b01120	RAW264.7	1

Data from ChEMBL 36 via Core Engine