TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.432 | Formula: C21H24FN3O3
H donors: 1 H acceptors: 3 LogP: 1.27 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CN1[C@@H]2CCC[C@H]1CN(C2)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1
InChi: 1S/C21H24FN3O3/c1-23-13-3-2-4-14(23)10-24(9-13)19-8-18-15(7-17(19)22)20(26)16(21(27)28)11-25(18)12-5-6-12/h7-8,11-14H,2-6,9-10H2,1H3,(H,27,28)/t13-,14+
InChiKey: CEVHGYCKPFJVGI-OKILXGFUSA-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
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0135	0.4552	0.7287
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0045	0.0762	0.5
Schistosoma mansoni	ATP-binding cassette transporter	0.0059	0.1315	0.1372
Echinococcus granulosus	glutamate receptor 1	0.0125	0.4115	0.5729
Loa Loa (eye worm)	glutathione reductase	0.0131	0.4385	0.4927
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0748	0.0596
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0059	0.1315	0.1831
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0045	0.0762	0.1061
Brugia malayi	Glutamate receptor 2 precursor	0.0183	0.659	0.7552
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0169	0.5964	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0131	0.4385	0.6104
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0045	0.0762	0.0795
Toxoplasma gondii	thioredoxin reductase	0.0131	0.4385	1
Treponema pallidum	NADH oxidase	0.0045	0.0762	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0073	0.1909	0.2658
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0045	0.0762	0.0613
Brugia malayi	Pre-SET motif family protein	0.0232	0.8645	1
Trichomonas vaginalis	set domain proteins, putative	0.0264	1	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0033	0.0252	0.0006
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0197	0.7184	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0196	0.0272
Schistosoma mansoni	glutamate receptor kainate	0.0059	0.1315	0.1372
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0247	0.0344
Loa Loa (eye worm)	thioredoxin reductase	0.0131	0.4385	0.4927
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0247	0.0258
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0135	0.4552	0.7287
Plasmodium vivax	thioredoxin reductase, putative	0.0131	0.4385	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0197	0.7184	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0748	0.078
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0135	0.4552	0.7287
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0073	0.1909	0.2658
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0045	0.0762	0.1244
Trypanosoma cruzi	trypanothione reductase, putative	0.0131	0.4385	1
Plasmodium falciparum	glutathione reductase	0.0131	0.4385	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0748	0.1041
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0748	0.1041
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0232	0.8645	1
Schistosoma mansoni	glutamate receptor AMPA	0.0059	0.1315	0.1372
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0169	0.5964	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0135	0.4552	0.7287
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0131	0.4397	0.6121
Brugia malayi	glutathione reductase	0.0131	0.4385	0.4927
Echinococcus granulosus	glutamate receptor 2	0.017	0.6025	0.8387
Trypanosoma brucei	trypanothione reductase	0.0131	0.4385	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0045	0.0762	0.1244
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0045	0.0762	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0073	0.1909	0.2658
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0152	0.5274	0.7342
Schistosoma mansoni	glutamate receptor NMDA	0.0073	0.1909	0.1992
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0247	0.0258
Echinococcus multilocularis	nmda type glutamate receptor	0.0051	0.099	0.1378
Echinococcus granulosus	nmda type glutamate receptor	0.0051	0.099	0.1378
Mycobacterium tuberculosis	Probable oxidoreductase	0.0169	0.5964	1
Loa Loa (eye worm)	hypothetical protein	0.0125	0.4115	0.4606
Echinococcus multilocularis	glutamate receptor 2	0.0183	0.659	0.9173
Echinococcus multilocularis	glutamate receptor 4	0.0125	0.4115	0.5729
Loa Loa (eye worm)	hypothetical protein	0.0125	0.4115	0.4606
Schistosoma mansoni	glutamate receptor kainate	0.0059	0.1315	0.1372
Schistosoma mansoni	glutamate receptor AMPA	0.0059	0.1315	0.1372
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0073	0.1909	0.2658
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0131	0.4397	0.6121
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0247	0.0344
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0051	0.099	0.1378
Brugia malayi	Glutamate receptor 1 precursor	0.0183	0.659	0.7552
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0748	0.1041
Brugia malayi	Thioredoxin reductase	0.0131	0.4385	0.4927
Echinococcus granulosus	thioredoxin glutathione reductase	0.0131	0.4385	0.6104
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0045	0.0762	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0748	0.078
Mycobacterium tuberculosis	Probable dehydrogenase	0.0135	0.4552	0.7287
Plasmodium falciparum	thioredoxin reductase	0.0131	0.4385	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0045	0.0762	0.5
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0045	0.0762	0.5
Loa Loa (eye worm)	glutamate receptor 1	0.0183	0.659	0.7552
Echinococcus granulosus	glutamate receptor 2	0.0197	0.7184	1
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0152	0.5274	0.7342
Schistosoma mansoni	glutamate receptor NMDA	0.0059	0.1315	0.1372
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0045	0.0762	0.5
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0045	0.0762	0.1061
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0748	0.1041
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0169	0.5964	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0033	0.0252	0.0006
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0131	0.4385	0.6965
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0059	0.1315	0.1831
Leishmania major	trypanothione reductase	0.0131	0.4385	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0748	0.0596
Schistosoma mansoni	lipoxygenase	0.0092	0.2725	0.2843
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0247	0.0258
Echinococcus granulosus	glutamate receptor 4	0.0125	0.4115	0.5729
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0073	0.1909	0.2658
Schistosoma mansoni	glutamate receptor kainate	0.0059	0.1315	0.1372
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0247	0.0258
Toxoplasma gondii	NADPH-glutathione reductase	0.0045	0.0762	0.1244
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0073	0.1909	0.2658
Mycobacterium tuberculosis	Probable reductase	0.0135	0.4552	0.7287
Echinococcus multilocularis	glutamate receptor 2	0.017	0.6025	0.8387
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0045	0.0762	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0748	0.078
Loa Loa (eye worm)	glutamate receptor 2	0.0059	0.1315	0.1272
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0247	0.0344
Schistosoma mansoni	lipoxygenase	0.0131	0.4397	0.4587
Loa Loa (eye worm)	hypothetical protein	0.0125	0.4115	0.4606
Plasmodium vivax	glutathione reductase, putative	0.0131	0.4385	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0045	0.0762	0.1244
Echinococcus multilocularis	glutamate receptor 2	0.0197	0.7184	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.05 ug ml-1	In vitro antibacterial activity against aerobically grown Pasteurella multocida (59A006)	ChEMBL.	1311762
MIC (functional)	= 0.1 ug ml-1	In vitro antibacterial activity against anaerobically grown Actinobacillus pleuropneumoniae (54B004)	ChEMBL.	1311762
MIC (functional)	= 0.2 ug ml-1	In vitro antibacterial activity against Aerobically grown Pasteurella haemolytica (59B018)	ChEMBL.	1311762
MIC (functional)	= 0.2 ug ml-1	In vitro antibacterial activity against aerobically grown Staphylococcus aureus (54B004)	ChEMBL.	1311762
MIC (functional)	= 0.39 ug ml-1	In vitro antibacterial activity against aerobically grown Escherichia coli (51A538)	ChEMBL.	1311762
MIC (functional)	= 0.39 ug ml-1	In vitro antibacterial activity against aerobically grown Salmonella choleraesuis (58B015)	ChEMBL.	1311762
MIC (functional)	= 0.39 ug ml-1	In vitro antibacterial activity against anaerobically grown Clostridium perfringens (10A009)	ChEMBL.	1311762
MIC (functional)	= 1.56 ug ml-1	In vitro antibacterial activity against aerobically grown Bordetella bronchiseptica (73A009)	ChEMBL.	1311762
MIC (functional)	= 1.56 ug ml-1	In vitro antibacterial activity against anaerobically grown Bacteroides vulgatus (78D029)	ChEMBL.	1311762
MIC (functional)	= 1.56 ug ml-1	E. coli DNA cleavage endpoint value which is the minimum amount required (in micro g/mL) to induce detectable cleavage of supercoiled pBR322 substrate to linear form (gyrase)	ChEMBL.	1311762
MIC (functional)	= 3.13 ug ml-1	In vitro antibacterial activity against anaerobically grown Actinomyces pyogenes (14D002)	ChEMBL.	1311762
MIC (functional)	> 3.13 ug ml-1	In vitro evaluation for antibacterial activity against anaerobically grown Treponema hyodysenteriae (94A007)	ChEMBL.	1311762
Solubility	= 0.054 mg ml-1	Compound was evaluated for aqueous solubility at pH 7.2	ChEMBL.	1311762

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 271368