TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 234.226 | Formula: C12H11FN2O2
H donors: 0 H acceptors: 1 LogP: 0.92 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: CC1=NN2C(C1)c1cccc(c1OCC2=O)F
InChi: 1S/C12H11FN2O2/c1-7-5-10-8-3-2-4-9(13)12(8)17-6-11(16)15(10)14-7/h2-4,10H,5-6H2,1H3
InChiKey: GPESOVBTBOMNDC-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	telomerase reverse transcriptase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Telomerase reverse transcriptase homolog	Get druggable targets OG5_131652	All targets in OG5_131652
Candida albicans	telomerase reverse transcriptase	Get druggable targets OG5_131652	All targets in OG5_131652
Babesia bovis	conserved hypothetical protein	Get druggable targets OG5_131652	All targets in OG5_131652
Theileria parva	hypothetical protein	Get druggable targets OG5_131652	All targets in OG5_131652
Brugia malayi	Telomerase reverse transcriptase	Get druggable targets OG5_131652	All targets in OG5_131652
Candida albicans	telomerase reverse transcriptase	Get druggable targets OG5_131652	All targets in OG5_131652

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	Telomerase reverse transcriptase	0.0273	0.2936	1
Plasmodium falciparum	sphingomyelin synthase 2, putative	0.0049	0.0385	0.3376
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0103	0.1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0021	0.0072	0.1859
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0021	0.0072	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0072	0.1859
Trichomonas vaginalis	abcb9, putative	0.0021	0.0072	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0072	0.1859
Leishmania major	telomerase reverse transcriptase, putative	0.0103	0.1	0.1864
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Loa Loa (eye worm)	multidrug resistance protein 3	0.0021	0.0072	0.0082
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	abcb9, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0385	1
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.5051	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0072	0.1859
Echinococcus granulosus	multidrug resistance protein 1	0.0021	0.0072	0.1859
Plasmodium falciparum	telomerase reverse transcriptase	0.0103	0.1	1
Trypanosoma brucei	telomerase reverse transcriptase	0.0103	0.1	0.1318
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0072	0.1859
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0021	0.0072	0.1859
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0072	0.1859
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Plasmodium vivax	sphingomyelin synthase 2, putative	0.0049	0.0385	0.3376
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0049	0.0385	0.1094
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0072	0.1859
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.046	0.5051	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Toxoplasma gondii	RNA-directed DNA polymerase	0.0103	0.1	1
Plasmodium vivax	sphingomyelin synthase 1, putative	0.0049	0.0385	0.3376
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0072	0.1859
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0072	0.1859
Echinococcus granulosus	multidrug resistance protein 1	0.0021	0.0072	0.1859
Trichomonas vaginalis	abcb9, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	hypothetical protein	0.0049	0.0385	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0072	0.1859
Entamoeba histolytica	hypothetical membrane-spanning protein	0.0049	0.0385	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0072	0.0082
Giardia lamblia	Telomerase catalytic subunit	0.0103	0.1	0.5
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.5051	1
Entamoeba histolytica	hypothetical protein	0.0049	0.0385	0.0316
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0376	0.4101	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0021	0.0072	0.5
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 3	0.0049	0.0385	0.1094
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0385	1
Brugia malayi	Sphingomyelin synthase-related 1	0.0049	0.0385	0.1094
Echinococcus granulosus	multidrug resistance protein 1	0.0021	0.0072	0.1859
Echinococcus multilocularis	multidrug resistance protein 1	0.0021	0.0072	0.1859
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Echinococcus multilocularis	multidrug resistance protein 1	0.0021	0.0072	0.1859
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0021	0.0072	0.1859
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0021	0.0072	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0385	1
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0385	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0072	0.1859
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0049	0.0385	0.1094
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0049	0.0385	0.3376
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Toxoplasma gondii	hypothetical protein	0.0049	0.0385	0.3376
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0385	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0049	0.0385	0.1094
Echinococcus multilocularis	ATP binding cassette sub family B	0.0021	0.0069	0.1792
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0021	0.0069	0.1792
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0049	0.0385	0.1094
Entamoeba histolytica	hypothetical protein	0.0049	0.0385	0.0316
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0385	1
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.5051	1
Entamoeba histolytica	hypothetical protein	0.0049	0.0385	0.0316
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0049	0.0385	1
Echinococcus multilocularis	sphingomyelin synthase protein 1	0.0049	0.0385	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Schistosoma mansoni	spingomyelin synthetase-related	0.0049	0.0385	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0021	0.0072	0.1859
Entamoeba histolytica	hypothetical protein	0.0049	0.0385	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0072	0.0082
Entamoeba histolytica	hypothetical protein	0.0049	0.0385	0.0316
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0072	0.1859
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.046	0.5051	1
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0049	0.0385	0.3376
Trichomonas vaginalis	taga, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0021	0.0072	0.1859
Trichomonas vaginalis	ABC transporter, putative	0.0021	0.0072	0.1859

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.11 uM	Inhibition of telomerase-mediated supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay	ChEMBL.	23265905

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: CHEMBL2323147

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 1728091