Compound Detail

CHEMBL126804

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O=C(/C=C/c1ccc(O)cc1)c1ccccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL126804
Phase	Preclinical
Structure Type	MOL
InChI Key	FGPJTMCJNPRZGF-JXMROGBWSA-N

PH-011685

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

240.3

MW (Da)

2.99

ALogP

HBA

HBD

57.5

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 14 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	6.1	6.1	800.0	1
Unchecked CHEMBL612545	IC50	5.82	5.3133	1500.0	3
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	5.37	5.37	4250.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.15	4.5667	7100.0	3
Cyclooxygenase CHEMBL2095157	IC50	4.38	4.38	42000.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	4.38	4.38	42000.0	2
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.18	4.18	66100.0	1
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	4.1	4.1	79400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	800.0	nM	6.1	Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cell...	36921526
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ...	33006891
Unchecked	IC50	=	1600.0	nM	5.8	Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ...	33006891
Aldo-keto reductase family 1 member B1	IC50	=	4250.0	nM	5.37	Inhibition of Rattus norvegicus (rat) lens aldose reductase	-
NON-PROTEIN TARGET	IC50	=	7100.0	nM	5.15	Cytotoxicity against human HL60 cells by MTT assay	25091929
NON-PROTEIN TARGET	IC50	=	40600.0	nM	4.39	Cytotoxicity against human NALM6 cells by MTT assay	25091929
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	42000.0	nM	4.38	In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined	8254620
Cyclooxygenase	IC50	=	42000.0	nM	4.38	Inhibition of cyclooxygenase in rat RBL1 cells	-
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	42000.0	nM	4.38	Inhibition of 5-lipoxygenase in rat RBL1 cells	-
Unchecked	IC50	=	48200.0	nM	4.32	Inhibition of IL5 in mouse Y16 cells at 50 uM	17064909
Amine oxidase [flavin-containing] A	IC50	=	66100.0	nM	4.18	Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cell...	36921526
NON-PROTEIN TARGET	IC50	=	69100.0	nM	4.16	Cytotoxicity against human WM115 cells by MTT assay	25091929
Xanthine dehydrogenase/oxidase	IC50	=	79400.0	nM	4.1	Inhibition of bovine milk xanthine oxidase pre-incubated for 30 mins followed by...	28655421

PubMed	DOI	Target Context	# Activities
36921526	10.1016/j.ejmech.2023.115253	BV-2	9
36921526	10.1016/j.ejmech.2023.115253	PC-12	4
25091929	10.1016/j.bmcl.2014.07.027	NON-PROTEIN TARGET	3
33006891	10.1021/acs.jnatprod.0c00728	Unchecked	2
17064909	10.1016/j.bmc.2006.10.007	Unchecked	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
30852084	10.1016/j.bmcl.2019.02.028	GroEL/GroES	2
28655421	10.1016/j.bmcl.2017.01.053	No relevant target	2
27371109	10.1016/j.bmcl.2016.06.033	Streptococcus mutans	2
-	10.1007/s00044-013-0745-7	Polyunsaturated fatty acid 5-lipoxygenase	1
30759340	10.1021/acs.jmedchem.8b01951	Protein disulfide-isomerase	1
36921526	10.1016/j.ejmech.2023.115253	No relevant target	1
8254620	10.1021/jm00076a019	Polyunsaturated fatty acid 5-lipoxygenase	1
-	10.1007/s00044-013-0745-7	Cyclooxygenase	1
-	10.1007/s00044-012-0367-5	Aldo-keto reductase family 1 member B1	1
22608392	10.1016/j.bmcl.2012.04.108	3T3-L1	1
17383189	10.1016/j.bmc.2007.03.031	HT-29	1
17383189	10.1016/j.bmc.2007.03.031	MCF7	1
17383189	10.1016/j.bmc.2007.03.031	TK-10	1
8254620	10.1021/jm00076a019	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine