TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.324 | Formula: C17H14FN5O
H donors: 2 H acceptors: 4 LogP: 1.69 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nc(cc(n1)c1ccccc1F)C(=O)NCc1ccccn1
InChi: 1S/C17H14FN5O/c18-13-7-2-1-6-12(13)14-9-15(23-17(19)22-14)16(24)21-10-11-5-3-4-8-20-11/h1-9H,10H2,(H,21,24)(H2,19,22,23)
InChiKey: VYYOZWHQGQCBOI-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	adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2a receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	MH2 domain-containing protein	0.0379	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.3195	1
Leishmania major	hypothetical protein, conserved	0.004	0.0669	0.5
Echinococcus granulosus	tumor protein p63	0.0345	0.9058	1
Echinococcus multilocularis	musashi	0.0028	0.0363	0.0083
Loa Loa (eye worm)	TAR-binding protein	0.0132	0.3195	0.3195
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0132	0.3195	0.3195
Onchocerca volvulus		0.004	0.0669	0.5049
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0669	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.0968	0.2332
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0669	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0669	0.5
Mycobacterium ulcerans	lipase LipD	0.004	0.0669	0.5
Brugia malayi	Smad1	0.0026	0.0291	0.0291
Brugia malayi	MH1 domain containing protein	0.0026	0.0291	0.0291
Mycobacterium ulcerans	hypothetical protein	0.004	0.0669	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0968	0.0968
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0669	0.0431
Brugia malayi	RNA binding protein	0.0132	0.3195	0.3195
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0669	0.5
Loa Loa (eye worm)	beta-lactamase	0.004	0.0669	0.0669
Loa Loa (eye worm)	hypothetical protein	0.004	0.0669	0.0669
Echinococcus granulosus	tar DNA binding protein	0.0132	0.3195	0.3313
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0669	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0669	0.0669
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.3195	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0669	0.0669
Brugia malayi	beta-lactamase family protein	0.004	0.0669	0.0669
Mycobacterium ulcerans	beta-lactamase	0.004	0.0669	0.5
Trichomonas vaginalis	esterase, putative	0.004	0.0669	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0363	0.0363
Loa Loa (eye worm)	transcription factor SMAD2	0.0379	1	1
Echinococcus granulosus	intermediate filament protein	0.0028	0.0363	0.0083
Echinococcus multilocularis	lamin dm0	0.0028	0.0363	0.0083
Toxoplasma gondii	ABC1 family protein	0.004	0.0669	0.5
Onchocerca volvulus		0.0051	0.0968	1
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.3195	1
Echinococcus multilocularis	tar DNA binding protein	0.0132	0.3195	0.3313
Echinococcus multilocularis	tumor protein p63	0.0345	0.9058	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0669	0.0669
Loa Loa (eye worm)	MH2 domain-containing protein	0.0026	0.0291	0.0291
Brugia malayi	MH1 domain containing protein	0.0026	0.0291	0.0291
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0363	0.0363
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0669	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0349	0.0349
Loa Loa (eye worm)	hypothetical protein	0.004	0.0669	0.0669
Brugia malayi	MH2 domain containing protein	0.0026	0.0291	0.0291
Loa Loa (eye worm)	hypothetical protein	0.004	0.0669	0.0669
Loa Loa (eye worm)	Smad1	0.0026	0.0291	0.0291
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0363	0.0363
Onchocerca volvulus		0.004	0.0669	0.5049
Schistosoma mansoni	lamin	0.0028	0.0363	0.025
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0669	0.0431
Brugia malayi	intermediate filament protein	0.0028	0.0363	0.0363
Brugia malayi	beta-lactamase	0.004	0.0669	0.0669
Echinococcus granulosus	lamin	0.0028	0.0363	0.0083
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.3195	1
Brugia malayi	beta-lactamase family protein	0.004	0.0669	0.0669
Schistosoma mansoni	lamin	0.0028	0.0363	0.025
Echinococcus granulosus	lamin dm0	0.0028	0.0363	0.0083
Loa Loa (eye worm)	RNA binding protein	0.0132	0.3195	0.3195
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0669	0.5
Brugia malayi	TAR-binding protein	0.0132	0.3195	0.3195
Onchocerca volvulus		0.004	0.0669	0.5049
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0363	0.025
Loa Loa (eye worm)	MH1 domain-containing protein	0.0026	0.0291	0.0291
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0669	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0669	0.5
Mycobacterium leprae	Probable lipase LipE	0.004	0.0669	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0253	0.653	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0669	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0669	0.1301
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0363	0.0363
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0669	0.1301
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.3195	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0669	0.0669
Echinococcus multilocularis	lamin	0.0028	0.0363	0.0083
Loa Loa (eye worm)	hypothetical protein	0.004	0.0669	0.0669
Brugia malayi	MH2 domain containing protein	0.0026	0.0291	0.0291
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0669	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0132	0.3195	0.3195
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0669	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 17 nM	Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting	ChEMBL.	19695884
Ki (binding)	= 48 nM	Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting	ChEMBL.	19695884

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: CHEMBL611954

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 1107903