TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.391 | Formula: C20H20FN3O
H donors: 1 H acceptors: 1 LogP: 2.82 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc2c(c1)C(=NCC(=O)N2C1CCNCC1)c1ccccc1
InChi: 1S/C20H20FN3O/c21-15-6-7-18-17(12-15)20(14-4-2-1-3-5-14)23-13-19(25)24(18)16-8-10-22-11-9-16/h1-7,12,16,22H,8-11,13H2
InChiKey: FIMSJEAOUOBTFG-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
Brugia malayi	thymidylate synthase	0.0688	0.12	0.12
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.003	0.003
Trypanosoma cruzi	DNA polymerase eta, putative	0.0036	0.0033	0.0046
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0132	0.0205	0.0197
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0059	0.0074	0.121
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.3051	0.5429	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.003	0.003
Chlamydia trachomatis	dihydrofolate reductase	0.5606	1	0.5
Entamoeba histolytica	hypothetical protein	0.0078	0.0108	0.3298
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0108	0.0162	0.0162
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0034	0.003	0.0028
Entamoeba histolytica	hypothetical protein	0.0078	0.0108	0.3298
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0688	0.12	0.1193
Brugia malayi	Dihydrofolate reductase	0.5606	1	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0191	0.0311	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0078	0.0108	0.0108
Trypanosoma cruzi	DNA polymerase eta, putative	0.0051	0.006	0.0096
Schistosoma mansoni	DNA polymerase eta	0.0051	0.006	0.006
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.5606	1	1
Mycobacterium ulcerans	thymidylate synthase	0.0688	0.12	0.1193
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0034	0.003	0.003
Brugia malayi	hypothetical protein	0.0026	0.0015	0.0015
Schistosoma mansoni	hypothetical protein	0.0034	0.003	0.003
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.3051	0.5429	1
Brugia malayi	hypothetical protein	0.0078	0.0108	0.0108
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0191	0.0311	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0015	0.0015
Loa Loa (eye worm)	zinc finger protein	0.0353	0.06	0.06
Echinococcus granulosus	zinc finger transcription factor gli2	0.0353	0.06	0.06
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.003	0.004
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.5606	1	1
Echinococcus granulosus	dna polymerase kappa	0.0022	0.0008	0.0008
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0327	0.0554	0.1008
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0162	0.0162
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.3051	0.5429	1
Schistosoma mansoni	dihydrofolate reductase	0.5606	1	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0191	0.0311	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.003	0.003
Toxoplasma gondii	isocitrate dehydrogenase	0.0034	0.003	0.0028
Echinococcus multilocularis	dna polymerase eta	0.0051	0.006	0.006
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.003	0.003
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0191	0.0311	0.5542
Leishmania major	hypothetical protein, conserved	0.0059	0.0074	0.0122
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.003	0.003
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0191	0.0311	0.5542
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0074	0.0122
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.003	0.003
Echinococcus multilocularis	isocitrate dehydrogenase	0.0034	0.003	0.003
Entamoeba histolytica	hypothetical protein	0.0078	0.0108	0.3298
Schistosoma mansoni	transcription factor LCR-F1	0.0078	0.0108	0.0108
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0008	0.0008
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0191	0.0311	0.5542
Leishmania major	DNA polymerase eta, putative	0.0036	0.0033	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0034	0.003	0.003
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0191	0.0311	0.0311
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0034	0.003	0.004
Schistosoma mansoni	hypothetical protein	0.0074	0.01	0.01
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0034	0.003	0.003
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.0008	0.0008
Brugia malayi	Isocitrate dehydrogenase	0.0034	0.003	0.003
Echinococcus granulosus	dna polymerase eta	0.0051	0.006	0.006
Toxoplasma gondii	isocitrate dehydrogenase	0.0034	0.003	0.0028
Brugia malayi	MH2 domain containing protein	0.0258	0.0431	0.0431
Schistosoma mansoni	hypothetical protein	0.0034	0.003	0.003
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.003	0.003
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0034	0.003	0.004
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.3051	0.5429	1
Loa Loa (eye worm)	dihydrofolate reductase	0.5606	1	1
Echinococcus multilocularis	GPCR, family 2	0.0034	0.003	0.003
Loa Loa (eye worm)	hypothetical protein	0.0051	0.006	0.006
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0108	0.0162	0.0162
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0078	0.0108	0.0108
Echinococcus multilocularis	thymidylate synthase	0.0688	0.12	0.12
Brugia malayi	Zinc finger, C2H2 type family protein	0.0353	0.06	0.06
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0034	0.003	0.003
Leishmania major	DNA polymerase eta, putative	0.0051	0.006	0.0096
Mycobacterium tuberculosis	Hypothetical protein	0.0327	0.0554	0.0547
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.3051	0.5429	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0034	0.003	0.0028
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.003	0.004
Schistosoma mansoni	hypothetical protein	0.0078	0.0108	0.0108
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0074	0.0122
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0059	0.0074	0.0122
Echinococcus granulosus	dihydrofolate reductase	0.5606	1	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0191	0.0311	0.5542
Echinococcus granulosus	thymidylate synthase	0.0688	0.12	0.12
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.0008	0.0008
Entamoeba histolytica	hypothetical protein	0.0078	0.0108	0.3298
Loa Loa (eye worm)	hypothetical protein	0.0074	0.01	0.01
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.003	0.003
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0034	0.003	0.0022
Brugia malayi	hypothetical protein	0.0327	0.0554	0.0554
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.0008	0.0008
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.0008	0.0008
Echinococcus multilocularis	dihydrofolate reductase	0.5606	1	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0688	0.12	0.12
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0191	0.0311	0.0303
Loa Loa (eye worm)	MH2 domain-containing protein	0.0258	0.0431	0.0431
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.0008	0.0008
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0191	0.0311	0.5542
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.3051	0.5429	1
Echinococcus granulosus	GPCR family 2	0.0034	0.003	0.003
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0036	0.0033	0.0033
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0059	0.0074	0.121
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.01	0.01
Brugia malayi	ImpB/MucB/SamB family protein	0.0051	0.006	0.006
Brugia malayi	isocitrate dehydrogenase	0.0034	0.003	0.003
Leishmania major	hypothetical protein, conserved	0.0026	0.0015	0.0012
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0034	0.003	0.004
Loa Loa (eye worm)	transcription factor SMAD2	0.0258	0.0431	0.0431
Trypanosoma brucei	DNA polymerase eta, putative	0.0051	0.006	0.0096
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0034	0.003	0.003
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.003	0.003
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0353	0.06	0.06
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0015	0.0012
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.0008	0.0008
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.5606	1	1
Loa Loa (eye worm)	thymidylate synthase	0.0688	0.12	0.12
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0191	0.0311	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0108	0.0162	0.0162
Schistosoma mansoni	hypothetical protein	0.0034	0.003	0.003
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0015	0.0012
Schistosoma mansoni	hypothetical protein	0.0034	0.003	0.003
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0015	0.0012
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0034	0.003	0.003
Trichomonas vaginalis	conserved hypothetical protein	0.0327	0.0554	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0191	0.0311	0.5542
Onchocerca volvulus		0.0688	0.12	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.39 mg kg-1	Effective dose against tetrabenazine induced ptosis in mice administered orally	ChEMBL.	2861285
ED50 (functional)	= 0.39 mg kg-1	Effective dose against tetrabenazine induced ptosis in mice administered orally	ChEMBL.	2861285
IC50 (functional)	= 0.059 uM	Inhibitory activity against uptake of [3H]-norepinephrine into rat brain synaptosomes.	ChEMBL.	2861285
Inhibition (functional)	= 12.5 %	Percent inhibition against pentylenetetrazol intoxicity in mice administered orally at 50 mg/kg	ChEMBL.	2861285
Inhibition (functional)	= 12.5 %	Percent inhibition against pentylenetetrazol intoxicity in mice administered orally at 50 mg/kg	ChEMBL.	2861285
Inhibition (functional)	= 60 %	Percent inhibition was evaluated by their anticonflict effect in rats when administered through oral route at 32 mg/kg	ChEMBL.	2861285
K2 (binding)	= 2 uM	Binding constant was determined by displacing potential to [3H]-diazepam binding in cerebral cortex homogenates of rat	ChEMBL.	2861285
K2 (binding)	= 2 uM	Binding constant was determined by displacing potential to [3H]-diazepam binding in cerebral cortex homogenates of rat	ChEMBL.	2861285

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: CHEMBL348999

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 275639