TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 288.249 | Formula: C15H10F2N2O2
H donors: 0 H acceptors: 2 LogP: 3.25 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)F)c1nnc(o1)c1ccc(cc1)F
InChi: 1S/C15H10F2N2O2/c1-20-11-6-7-12(13(17)8-11)15-19-18-14(21-15)9-2-4-10(16)5-3-9/h2-8H,1H3
InChiKey: KYRYENVNGJODMQ-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
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0137	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0137	0.0101
Onchocerca volvulus		0.0036	0.0137	0.5
Mycobacterium ulcerans	lipase LipD	0.0036	0.0137	0.5
Brugia malayi	hypothetical protein	0.005	0.0583	0.1953
Brugia malayi	RNA binding protein	0.0122	0.2984	1
Brugia malayi	MH2 domain containing protein	0.0119	0.286	0.9583
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0403	0.027
Brugia malayi	RNA recognition motif domain containing protein	0.0122	0.2984	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0544	0.1724
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0403	0.0368
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.0583	1
Plasmodium vivax	ataxin-2 like protein, putative	0.005	0.0583	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0137	0.0341
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0137	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0403	0.1349
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0137	0.0458
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0137	0.0341
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0036	0.0121
Schistosoma mansoni	tar DNA-binding protein	0.0122	0.2984	0.2959
Schistosoma mansoni	hypothetical protein	0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0137	0.0341
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0403	0.027
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0583	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0122	0.2984	1
Schistosoma mansoni	tar DNA-binding protein	0.0122	0.2984	0.2959
Echinococcus multilocularis	tar DNA binding protein	0.0122	0.2984	0.2887
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0137	0.5
Schistosoma mansoni	hypothetical protein	0.0335	1	1
Onchocerca volvulus		0.0036	0.0137	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0137	0.0341
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0137	0.5
Brugia malayi	TAR-binding protein	0.0122	0.2984	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0137	0.0101
Brugia malayi	beta-lactamase	0.0036	0.0137	0.0458
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.0583	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0583	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.005	0.0583	1
Echinococcus granulosus	tar DNA binding protein	0.0122	0.2984	0.2887
Loa Loa (eye worm)	hypothetical protein	0.005	0.0583	0.1854
Schistosoma mansoni	tar DNA-binding protein	0.0122	0.2984	0.2959
Loa Loa (eye worm)	TAR-binding protein	0.0122	0.2984	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0544	0.1824
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0137	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0137	0.0341
Loa Loa (eye worm)	RNA binding protein	0.0122	0.2984	1
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0137	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0544	0.1724
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0403	0.027
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.286	0.9578
Echinococcus multilocularis	geminin	0.0335	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0403	0.1243
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0137	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.286	0.9578
Onchocerca volvulus		0.0036	0.0137	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0403	0.0368
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0137	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0403	0.027
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0544	0.1824
Schistosoma mansoni	tar DNA-binding protein	0.0122	0.2984	0.2959
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0137	0.0341
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0.6594	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0137	0.0341
Brugia malayi	beta-lactamase family protein	0.0036	0.0137	0.0458
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0137	0.0341
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0403	0.0368
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0137	0.5
Leishmania major	hypothetical protein, conserved	0.005	0.0583	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0137	0.0458
Trichomonas vaginalis	esterase, putative	0.0036	0.0137	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0137	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.005	0.0583	1
Schistosoma mansoni	tar DNA-binding protein	0.0122	0.2984	0.2959
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0137	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 6 ug ml-1	Antimicrobial activity against Candida albicans after 16 to 18 hrs by serial dilution method	ChEMBL.	20004043
MIC (functional)	= 12.5 ug ml-1	Antimicrobial activity against Escherichia coli after 16 to 18 hrs by serial dilution method	ChEMBL.	20004043

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: CHEMBL1088046

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1118645