TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 398.36 | Formula: C21H16F2N2O4
H donors: 0 H acceptors: 2 LogP: 3.3 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)c2c(c1c1ccnn1C)oc(cc2=O)c1ccc(c(c1)F)F
InChi: 1S/C21H16F2N2O4/c1-25-14(6-7-24-25)19-17(27-2)10-18(28-3)20-15(26)9-16(29-21(19)20)11-4-5-12(22)13(23)8-11/h4-10H,1-3H3
InChiKey: QPYUGZAGDHNNGV-UHFFFAOYSA-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	serine/threonine protein kinase	0.0776	0.2611	0.4236
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0776	0.2611	0.4236
Trichomonas vaginalis	AGC family protein kinase	0.0776	0.2611	0.5
Leishmania major	protein kinase A catalytic subunit isoform 1	0.0776	0.2611	0.5
Schistosoma mansoni	protein kinase	0.18	0.6165	1
Echinococcus multilocularis	microtubule associated serine:threonine protein	0.0035	0.0038	0.0062
Trypanosoma brucei	protein kinase A catalytic subunit, putative	0.0776	0.2611	0.5
Brugia malayi	cAMP-dependent protein kinase catalytic subunit, putative	0.0776	0.2611	0.2181
Plasmodium vivax	cAMP-dependent protein kinase catalytic subunit, putative	0.0776	0.2611	0.5
Echinococcus granulosus	rho-associated protein kinase 1	0.0942	0.3186	0.5167
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0776	0.2611	0.4236
Schistosoma mansoni	serine/threonine protein kinase	0.0776	0.2611	0.4236
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0551	0.0514
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0776	0.2611	0.2583
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 2	0.0776	0.2611	0.5
Echinococcus granulosus	PKC activated phosphatase 1 inhibitor	0.0183	0.0551	0.0893
Echinococcus multilocularis	PKC activated phosphatase 1 inhibitor	0.0183	0.0551	0.0893
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.18	0.6165	1
Schistosoma mansoni	serine/threonine protein kinase	0.0942	0.3186	0.5167
Loa Loa (eye worm)	hypothetical protein	0.0776	0.2611	0.2583
Plasmodium falciparum	cAMP-dependent protein kinase catalytic subunit	0.0776	0.2611	0.5
Schistosoma mansoni	protein kinase	0.18	0.6165	1
Leishmania major	protein kinase A catalytic subunit	0.0776	0.2611	0.5
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.18	0.6165	1
Onchocerca volvulus		0.0183	0.0551	0.1628
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0776	0.2611	0.5
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.2904	1	1
Echinococcus granulosus	peripheral plasma membrane protein CASK	0.0035	0.0038	0.0062
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0776	0.2611	0.4236
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 1	0.0776	0.2611	0.5
Onchocerca volvulus		0.093	0.3144	0.9868
Giardia lamblia	Kinase, AGC PKA	0.0776	0.2611	0.5
Toxoplasma gondii	AGC kinase	0.0776	0.2611	0.5
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 2	0.0776	0.2611	0.5
Toxoplasma gondii	protein kinase, cAMP-dependent, catalytic chain	0.0776	0.2611	0.5
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.0776	0.2611	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0776	0.2611	0.4236
Onchocerca volvulus		0.0942	0.3186	1
Toxoplasma gondii	AGC kinase	0.0776	0.2611	0.5
Leishmania major	protein kinase A catalytic subunit isoform 2	0.0776	0.2611	0.5
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0776	0.2611	0.4236
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0776	0.2611	0.4236
Echinococcus multilocularis	enhancer of mRNA decapping protein 4	0.0764	0.257	0.4168
Schistosoma mansoni	protein phosphatase 1 inhibitor potentiated by protein kinase C	0.0183	0.0551	0.0893
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0776	0.2611	0.4236
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0776	0.2611	0.2583
Echinococcus granulosus	enhancer of mRNA decapping protein 4	0.0764	0.257	0.4168
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 1	0.0776	0.2611	0.5
Echinococcus multilocularis	peripheral plasma membrane protein CASK	0.0035	0.0038	0.0062
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0776	0.2611	0.5
Echinococcus granulosus	Microtubule-associated serine/threonine-protein kinase	0.0035	0.0038	0.0062
Echinococcus multilocularis	rho associated protein kinase	0.0942	0.3186	0.5167
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0776	0.2611	0.4236
Schistosoma mansoni	MAGUK homolog	0.0035	0.0038	0.0062
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0776	0.2611	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 40.6 %	Inhibition of ovine COX2 assessed as appearance of oxidized N,N,N,N'- tetramethyl-p-phenylenediamine at 100 uM	ChEMBL.	23357629
Inhibition (binding)	= 52.76 %	Inhibition of ovine COX1 assessed as appearance of oxidized N,N,N,N'- tetramethyl-p-phenylenediamine at 100 uM	ChEMBL.	23357629

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL2337639

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1732496