TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.416 | Formula: C23H18F3N5O3
H donors: 1 H acceptors: 3 LogP: 3.84 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cn1nc(Cc2ccccc2)c2c(c1=O)c(C)no2)N/N=C\c1ccc(cc1)C(F)(F)F
InChi: 1S/C23H18F3N5O3/c1-14-20-21(34-30-14)18(11-15-5-3-2-4-6-15)29-31(22(20)33)13-19(32)28-27-12-16-7-9-17(10-8-16)23(24,25)26/h2-10,12H,11,13H2,1H3,(H,28,32)/b27-12-
InChiKey: PAWMPOKUZBDBBQ-PPDIBHTLSA-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
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2555	0.2555
Giardia lamblia	Peroxiredoxin 1	0.0126	0.3338	0.3338
Echinococcus granulosus	thioredoxin dependent peroxide reductase	0.0126	0.3338	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	1	1
Trypanosoma cruzi	tryparedoxin peroxidase, putative	0.0126	0.3338	1
Trichomonas vaginalis	peroxiredoxin, putative	0.0097	0.2338	0.2338
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0104	0.2555	0.3624
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0123	0.0346
Entamoeba histolytica	peroxiredoxin	0.0126	0.3338	0.3338
Leishmania major	tryparedoxin peroxidase	0.0126	0.3338	1
Loa Loa (eye worm)	glutathione reductase	0.0041	0.0423	0.0447
Trichomonas vaginalis	alkyl hydroperoxide reductase, subunit C, putative	0.0126	0.3338	0.3338
Toxoplasma gondii	alkyl hydroperoxide reductase/ Thiol specific antioxidant/ Mal allergen, putative	0.0126	0.3338	1
Echinococcus granulosus	thioredoxin peroxidase	0.0126	0.3338	1
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2555	0.2555
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	1	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0123	0.0127
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	1	1
Trypanosoma brucei	tryparedoxin peroxidase	0.0126	0.3338	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0321	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	1	1
Mycobacterium ulcerans	alkyl hydroperoxide reductase C protein AhpC	0.0087	0.1973	0.4512
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0041	0.0423	0.0968
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	1	1
Mycobacterium tuberculosis	Probable reductase	0.0095	0.2247	0.5139
Mycobacterium leprae	ALKYL HYDROPEROXIDE REDUCTASE C PROTEIN AHPC (ALKYL HYDROPEROXIDASE C)	0.0087	0.1973	0.4512
Toxoplasma gondii	peroxiredoxin PRX3	0.0069	0.1365	0.3862
Brugia malayi	Pre-SET motif family protein	0.0033	0.0123	0.018
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0157	0.4373	1
Entamoeba histolytica	peroxiredoxin	0.0126	0.3338	0.3338
Brugia malayi	glutathione reductase	0.0041	0.0423	0.0619
Brugia malayi	Thioredoxin reductase	0.0041	0.0423	0.0619
Leishmania major	peroxidoxin	0.0126	0.3338	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0104	0.2555	0.2555
Trichomonas vaginalis	chromobox protein, putative	0.0076	0.1622	0.1622
Mycobacterium tuberculosis	Alkyl hydroperoxide reductase C protein AhpC (alkyl hydroperoxidase C)	0.0087	0.1973	0.4512
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.004	0.004
Schistosoma mansoni	thioredoxin peroxidase	0.0126	0.3338	0.938
Giardia lamblia	Kinase, PLK	0.0104	0.2555	0.2555
Loa Loa (eye worm)	thioredoxin reductase	0.0041	0.0423	0.0447
Echinococcus multilocularis	chromobox protein 1	0.0076	0.1622	0.4661
Trypanosoma cruzi	tryparedoxin peroxidase, putative	0.0126	0.3338	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0105	0.261	0.5967
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	1	1
Plasmodium vivax	1-cys peroxiredoxin	0.0126	0.3338	1
Schistosoma mansoni	lipoxygenase	0.0061	0.1077	0.3027
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0123	0.0346
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0157	0.4373	1
Trypanosoma cruzi	peroxidoxin	0.0126	0.3338	1
Schistosoma mansoni	thioredoxin peroxidase	0.0126	0.3338	0.938
Echinococcus granulosus	thioredoxin glutathione reductase	0.0042	0.0442	0.1107
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0123	0.0346
Entamoeba histolytica	peroxiredoxin	0.0126	0.3338	0.3338
Plasmodium falciparum	thioredoxin peroxidase 2	0.0126	0.3338	1
Toxoplasma gondii	peroxiredoxin 6, putative	0.0126	0.3338	1
Brugia malayi	thioredoxin peroxidase, identical	0.0126	0.3338	0.4886
Treponema pallidum	fructose-bisphosphate aldolase	0.0321	1	1
Plasmodium vivax	glutathione reductase, putative	0.0041	0.0423	0.1268
Leishmania major	tryparedoxin peroxidase	0.0126	0.3338	1
Plasmodium vivax	thioredoxin peroxidase 2, putative	0.0126	0.3338	1
Trichomonas vaginalis	peroxiredoxins, prx-1, prx-2, prx-3, putative	0.0126	0.3338	0.3338
Trichomonas vaginalis	alkyl hydroperoxide reductase, subunit C, putative	0.0126	0.3338	0.3338
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.0581	0.0553
Plasmodium falciparum	thioredoxin peroxidase 1	0.0126	0.3338	1
Giardia lamblia	Peroxiredoxin 1	0.0126	0.3338	0.3338
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	1	1
Echinococcus granulosus	chromobox protein 1	0.0076	0.1622	0.4729
Entamoeba histolytica	1-Cys peroxiredoxin, putative	0.0069	0.1365	0.1365
Trichomonas vaginalis	CAMK family protein kinase	0.0051	0.0759	0.0759
Plasmodium falciparum	thioredoxin reductase	0.0041	0.0423	0.1268
Trichomonas vaginalis	alkyl hydroperoxide reductase, subunit C, putative	0.0126	0.3338	0.3338
Brugia malayi	Heterochromatin protein 1	0.0076	0.1622	0.2374
Leishmania major	tryparedoxin peroxidase	0.0126	0.3338	1
Trypanosoma brucei	tryparedoxin peroxidase	0.0126	0.3338	1
Trypanosoma cruzi	tryparedoxin peroxidase, putative	0.0126	0.3338	1
Plasmodium vivax	thioredoxin reductase, putative	0.0041	0.0423	0.1268
Mycobacterium ulcerans	peroxiredoxin AhpE	0.0087	0.1973	0.4512
Trypanosoma cruzi	tryparedoxin peroxidase, putative	0.0126	0.3338	1
Chlamydia trachomatis	thio-specific antioxidant peroxidase	0.0126	0.3338	0.5
Schistosoma mansoni	chromobox protein	0.0076	0.1622	0.4557
Brugia malayi	thioredoxin peroxidase 1	0.0087	0.1973	0.2888
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0095	0.2247	0.5139
Entamoeba histolytica	peroxiredoxin	0.0126	0.3338	0.3338
Mycobacterium tuberculosis	Probable peroxiredoxin AhpE	0.0087	0.1973	0.4512
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2555	0.2555
Entamoeba histolytica	peroxiredoxin	0.0126	0.3338	0.3338
Brugia malayi	AhpC/TSA family protein	0.0087	0.1973	0.2888
Schistosoma mansoni	thioredoxin peroxidase 3	0.0126	0.3338	0.938
Trypanosoma cruzi	tryparedoxin peroxidase, putative	0.0126	0.3338	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0104	0.2555	0.7312
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0104	0.2555	0.7563
Leishmania major	tryparedoxin peroxidase	0.0126	0.3338	1
Toxoplasma gondii	thioredoxin reductase	0.0041	0.0423	0.0934
Schistosoma mansoni	chromobox protein	0.0076	0.1622	0.4557
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0061	0.1077	0.3057
Leishmania major	tryparedoxin peroxidase	0.0126	0.3338	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0095	0.2247	0.5139
Trichomonas vaginalis	CAMK family protein kinase	0.0051	0.0759	0.0759
Echinococcus multilocularis	Peroxiredoxin 2	0.0126	0.3338	1
Plasmodium falciparum	1-cys peroxiredoxin	0.0126	0.3338	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0469	0.0516
Loa Loa (eye worm)	thioredoxin peroxidase 1	0.0126	0.3338	0.4792
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0061	0.1077	0.2968
Brugia malayi	Pre-SET motif family protein	0.0228	0.6833	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0091	0.2129	0.5981
Trypanosoma cruzi	tryparedoxin peroxidase	0.0126	0.3338	1
Trichomonas vaginalis	peroxiredoxins, prx-1, prx-2, prx-3, putative	0.0126	0.3338	0.3338
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.004	0.004
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0095	0.2247	0.5139
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0321	1	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0104	0.2555	0.7312
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0104	0.2555	0.7594
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0157	0.4373	1
Onchocerca volvulus		0.0045	0.0552	0.0516
Loa Loa (eye worm)	thioredoxin peroxidase	0.0126	0.3338	0.4792
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0095	0.2247	0.5139
Schistosoma mansoni	kinase	0.0053	0.0806	0.2266
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2555	0.2555
Entamoeba histolytica	peroxiredoxin	0.0126	0.3338	0.3338
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0469	0.0469
Trypanosoma brucei	peroxidoxin	0.0126	0.3338	1
Brugia malayi	Thioredoxin peroxidase 1	0.0126	0.3338	0.4886
Leishmania major	tryparedoxin peroxidase	0.0126	0.3338	1
Giardia lamblia	Peroxiredoxin 1	0.0126	0.3338	0.3338
Wolbachia endosymbiont of Brugia malayi	peroxiredoxin	0.0126	0.3338	1
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0581	0.0581
Brugia malayi	chromobox protein homolog 3	0.0043	0.0469	0.0687
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2555	0.2555
Loa Loa (eye worm)	hypothetical protein	0.004	0.0365	0.036
Mycobacterium tuberculosis	Probable oxidoreductase	0.0105	0.261	0.5967
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0095	0.2247	0.5139
Echinococcus granulosus	L aminoadipate semialdehyde	0.0091	0.2129	0.6286
Plasmodium falciparum	glutathione reductase	0.0041	0.0423	0.1268
Mycobacterium ulcerans	alkyl hydroperoxide reductase C protein AhpC	0.0087	0.1973	0.4512
Mycobacterium tuberculosis	Probable dehydrogenase	0.0095	0.2247	0.5139
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0321	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0076	0.1622	0.1622
Trichomonas vaginalis	chromobox protein, putative	0.0046	0.0581	0.0581
Echinococcus granulosus	Peroxiredoxin 2	0.0126	0.3338	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0091	0.2129	0.6238
Loa Loa (eye worm)	heterochromatin protein 1	0.0076	0.1622	0.2234
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0042	0.0442	0.0993
Trichomonas vaginalis	alkyl hydroperoxide reductase, subunit C, putative	0.0126	0.3338	0.3338
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0152	0.0043
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0469	0.0409
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0105	0.261	0.5967
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2555	0.2555
Echinococcus multilocularis	thioredoxin peroxidase	0.0126	0.3338	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0104	0.2555	0.3095
Onchocerca volvulus		0.0091	0.2129	0.2547
Trichomonas vaginalis	set domain proteins, putative	0.026	0.7915	0.7915
Echinococcus multilocularis	chromobox protein 1	0.0076	0.1622	0.4661
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.2555	0.7178
Schistosoma mansoni	peroxiredoxins prx-1 prx-2 prx-3	0.0126	0.3338	0.938
Plasmodium vivax	SET domain protein, putative	0.0033	0.0123	0.0369
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0091	0.2129	0.3116
Entamoeba histolytica	peroxiredoxin	0.0126	0.3338	0.3338
Echinococcus granulosus	chromobox protein 1	0.0076	0.1622	0.4729
Trypanosoma cruzi	polo-like protein kinase, putative	0.0104	0.2555	0.7312
Trichomonas vaginalis	alkyl hydroperoxide reductase, subunit C, putative	0.0126	0.3338	0.3338
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0228	0.6833	1
Trypanosoma brucei	polo-like protein kinase	0.0104	0.2555	0.7312
Onchocerca volvulus		0.026	0.7915	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0104	0.2555	0.3739
Trichomonas vaginalis	CAMK family protein kinase	0.0104	0.2555	0.2555
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0105	0.261	0.5967
Leishmania major	tryparedoxin peroxidase	0.0126	0.3338	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0045	0.0552	0.1552
Loa Loa (eye worm)	hypothetical protein	0.0091	0.2129	0.2989
Plasmodium vivax	thioredoxin peroxidase 1, putative	0.0126	0.3338	1
Echinococcus multilocularis	thioredoxin dependent peroxide reductase	0.0126	0.3338	1
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0469	0.0469

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 49 %	Inhibition of human recombinant COX2 assessed as PGE2 level at 50 uM by ELISA	ChEMBL.	20207453
Inhibition (binding)	= 64 %	Inhibition of sheep COX1 assessed as PGE2 level at 50 uM by ELISA	ChEMBL.	20207453

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: CHEMBL1164571

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1141086