TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 325.402 | Formula: C20H23NO3
H donors: 0 H acceptors: 2 LogP: 3.38 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)ccc1CCC(=O)/C=C/CCc1cccnc1
InChi: 1S/C20H23NO3/c1-23-19-12-10-17(20(14-19)24-2)9-11-18(22)8-4-3-6-16-7-5-13-21-15-16/h4-5,7-8,10,12-15H,3,6,9,11H2,1-2H3/b8-4+
InChiKey: QQURXJZPTSMHBK-XBXARRHUSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cell adhesion molecule	0.0165	0.104	0.1214
Schistosoma mansoni	cell adhesion molecule	0.0211	0.3243	0.3786
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0181	0.181	0.181
Schistosoma mansoni	ephrin receptor	0.0174	0.1478	0.1725
Loa Loa (eye worm)	hypothetical protein	0.0277	0.6364	1
Echinococcus granulosus	roundabout 2	0.0211	0.3243	0.3243
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0211	0.3243	0.3243
Schistosoma mansoni	cell adhesion molecule	0.0165	0.104	0.1214
Echinococcus granulosus	neuroglian	0.0173	0.1433	0.1433
Echinococcus multilocularis	neuroglian	0.0211	0.3243	0.3243
Echinococcus multilocularis	roundabout 2	0.0211	0.3243	0.3243
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0211	0.3243	0.5096
Schistosoma mansoni	titin	0.0165	0.104	0.1214
Echinococcus multilocularis	transfer RNA-Phe	0.0165	0.104	0.104
Schistosoma mansoni	titin	0.0165	0.104	0.1214
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0165	0.104	0.1635
Schistosoma mansoni	serine/threonine protein kinase	0.0165	0.104	0.1214
Echinococcus granulosus	contactin	0.0211	0.3243	0.3243
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0174	0.1478	0.1478
Brugia malayi	hypothetical protein	0.0277	0.6364	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0211	0.3243	0.3243
Schistosoma mansoni	nephrin	0.0211	0.3243	0.3786
Loa Loa (eye worm)	hypothetical protein	0.0277	0.6364	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0189	0.2203	0.2203
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0165	0.104	0.1635
Echinococcus granulosus	twitchin	0.0173	0.1433	0.1433
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0211	0.3243	0.3243
Brugia malayi	Fibronectin type III domain containing protein	0.0277	0.6364	1
Schistosoma mansoni	nephrin	0.0307	0.7797	0.9102
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3636	0.5714
Onchocerca volvulus		0.0165	0.104	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0229	0.4074	0.5699
Schistosoma mansoni	neuroglian	0.0211	0.3243	0.3786
Echinococcus multilocularis	titin	0.0165	0.104	0.104
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0165	0.104	0.1635
Schistosoma mansoni	cell adhesion molecule	0.0323	0.8567	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0211	0.3243	0.3786
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0181	0.181	0.1445
Loa Loa (eye worm)	hypothetical protein	0.0211	0.3243	0.5096
Echinococcus granulosus	titin	0.0165	0.104	0.104
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0181	0.181	0.2844
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0165	0.104	0.1635
Echinococcus granulosus	titin	0.0165	0.104	0.104
Schistosoma mansoni	myosin-binding protein-related	0.0165	0.104	0.1214
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3636	0.5714
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0211	0.3243	0.4138
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0174	0.1478	0.1478
Loa Loa (eye worm)	CAMK protein kinase	0.0165	0.104	0.1635
Onchocerca volvulus		0.0165	0.104	0.5
Onchocerca volvulus		0.0165	0.104	0.5
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0229	0.4074	0.6402
Echinococcus granulosus	neuroglian	0.0211	0.3243	0.3243
Echinococcus multilocularis	neuroglian	0.0173	0.1433	0.1433
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0211	0.3243	0.3243
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0211	0.3243	0.5096
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0165	0.104	0.104
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0277	0.6364	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0211	0.3243	0.4138
Echinococcus granulosus	nephrin	0.0165	0.104	0.104
Schistosoma mansoni	hypothetical protein	0.0165	0.104	0.1214
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0211	0.3243	0.3243
Echinococcus multilocularis	roundabout 2	0.0211	0.3243	0.3243
Loa Loa (eye worm)	hypothetical protein	0.0189	0.2203	0.3461
Schistosoma mansoni	hemicentin	0.0165	0.104	0.1214
Loa Loa (eye worm)	hypothetical protein	0.0165	0.104	0.1635
Loa Loa (eye worm)	hypothetical protein	0.0165	0.104	0.1635
Schistosoma mansoni	cell adhesion molecule	0.0211	0.3243	0.3786
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0181	0.181	0.181
Loa Loa (eye worm)	projectin	0.0165	0.104	0.1635
Loa Loa (eye worm)	hypothetical protein	0.0277	0.6364	1
Echinococcus granulosus	roundabout 2	0.0211	0.3243	0.3243
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0211	0.3243	0.4138

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2 uM	Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TNFalpha production treated for 30 mins followed by 5 hrs LPS challenge by ELISA assay	ChEMBL.	21600765
IC50 (ADMET)	= 38 uM	Cytotoxicity against human PBMC by MTS assay	ChEMBL.	21600765
Inhibition (functional)	= 56 %	Antiinflammatory activity in human whole blood assessed as inhibition of LPS-induced TNFalpha production at 10 uM treated for 30 mins followed by 5 hrs LPS challenge by ELISA-based WBCCS assay	ChEMBL.	21600765
Inhibition (functional)	= 79 %	Antiinflammatory activity in BALB/c mouse assessed as inhibition of LPS-induced TNFalpha production in plasma at 100 mg/kg, po by ELISA	ChEMBL.	21600765

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21600765

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1778977

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1512524