TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 302.261 | Formula: C14H11FN4O3
H donors: 1 H acceptors: 5 LogP: 1.61 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(c(c2)F)n1cnnc1
InChi: 1S/C14H11FN4O3/c1-2-18-5-9(14(21)22)13(20)8-3-10(15)12(4-11(8)18)19-6-16-17-7-19/h3-7H,2H2,1H3,(H,21,22)
InChiKey: ZZBHLTXAECAUBP-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0063	0.0356	0.0059
Trypanosoma brucei	pyruvate kinase 1	0.0113	0.099	0.0657
Onchocerca volvulus	Pyruvate kinase homolog	0.0113	0.099	1
Giardia lamblia	Proteasome subunit beta type 1	0.0063	0.0356	0.0059
Echinococcus granulosus	pyruvate kinase	0.0113	0.099	0.0712
Plasmodium falciparum	proteasome subunit beta type-7, putative	0.0063	0.0356	0.0059
Giardia lamblia	20S proteasome alpha subunit 1	0.0063	0.0356	0.0059
Echinococcus multilocularis	proteasome subunit beta type 6	0.0063	0.0356	0.0059
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0833	1	1
Echinococcus multilocularis	proteasome subunit alpha type 2	0.0063	0.0356	0.0059
Plasmodium falciparum	proteasome subunit alpha type-4, putative	0.0063	0.0356	0.0059
Loa Loa (eye worm)	pyruvate kinase-PB	0.0079	0.0561	0.0212
Plasmodium vivax	proteasome subunit beta type-4, putative	0.0063	0.0356	0.0059
Echinococcus multilocularis	pyruvate kinase	0.0113	0.099	0.0712
Echinococcus granulosus	20S proteasome subunit alpha 6	0.0063	0.0356	0.0059
Trichomonas vaginalis	pyruvate kinase, putative	0.0113	0.099	0.0657
Onchocerca volvulus	Pyruvate kinase homolog	0.0113	0.099	1
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0833	1	1
Plasmodium vivax	proteasome subunit alpha type-5, putative	0.0063	0.0356	0.0059
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0063	0.0356	0.0059
Brugia malayi	proteasome subunit beta type 3	0.0063	0.0356	0.0356
Echinococcus granulosus	pyruvate kinase	0.0113	0.099	0.0712
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0833	1	1
Plasmodium vivax	proteasome subunit beta type-3, putative	0.0063	0.0356	0.0059
Loa Loa (eye worm)	pyruvate kinase	0.0113	0.099	0.0657
Brugia malayi	proteasome subunit alpha type 4	0.0063	0.0356	0.0356
Entamoeba histolytica	pyruvate kinase, putative	0.0079	0.0561	0.0212
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0063	0.0356	0.0059
Brugia malayi	Proteasome A-type and B-type family protein	0.0063	0.0356	0.0356
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0833	1	1
Plasmodium falciparum	proteasome subunit alpha type-3, putative	0.0063	0.0356	0.0059
Plasmodium vivax	proteasome subunit beta type-6, putative	0.0063	0.0356	0.0059
Echinococcus multilocularis	20S proteasome subunit alpha 6	0.0063	0.0356	0.0059
Plasmodium vivax	proteasome subunit alpha type-1, putative	0.0063	0.0356	0.0059
Plasmodium falciparum	ATP-dependent protease subunit ClpQ	0.0063	0.0356	0.0059
Toxoplasma gondii	proteasome subunit alpha2, protease of the acylase family and NTN hydrolase fold, putative	0.0063	0.0356	0.0059
Toxoplasma gondii	proteasome subunit alpha type 1, putative	0.0063	0.0356	0.0059
Chlamydia trachomatis	pyruvate kinase	0.0113	0.099	0.5
Brugia malayi	proteasome subunit alpha type 3	0.0063	0.0356	0.0356
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0063	0.0356	0.0059
Giardia lamblia	Pyruvate kinase	0.0113	0.099	0.0712
Schistosoma mansoni	proteasome subunit alpha 4 (T01 family)	0.0063	0.0356	0.0059
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0833	1	1
Giardia lamblia	Proteasome subunit beta type 9 precursor	0.0063	0.0356	0.0059
Plasmodium vivax	proteasome subunit alpha type-7, putative	0.0063	0.0356	0.0059
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0113	0.099	0.099
Echinococcus multilocularis	proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta	0.0063	0.0356	0.0059
Plasmodium vivax	pyruvate kinase, putative	0.0113	0.099	0.0712
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0063	0.0356	0.0059
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0833	1	1
Plasmodium vivax	proteasome subunit alpha type-3, putative	0.0063	0.0356	0.0059
Brugia malayi	Proteasome A-type and B-type family protein	0.0063	0.0356	0.0356
Plasmodium falciparum	pyruvate kinase	0.0113	0.099	0.0712
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0113	0.099	0.099
Leishmania major	pyruvate kinase	0.0113	0.099	0.0657
Brugia malayi	proteasome subunit alpha type 2	0.0063	0.0356	0.0356
Plasmodium falciparum	proteasome subunit beta type-5	0.0833	1	1
Brugia malayi	Proteasome A-type and B-type family protein	0.0063	0.0356	0.0356
Giardia lamblia	20S proteasome alpha subunit 5	0.0063	0.0356	0.0059
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0063	0.0356	0.0059
Echinococcus granulosus	proteasome subunit alpha type 2	0.0063	0.0356	0.0059
Plasmodium vivax	proteasome subunit beta type-7, putative	0.0063	0.0356	0.0059
Toxoplasma gondii	proteasome subunit beta type 1, putative	0.0063	0.0356	0.0059
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0833	1	1
Echinococcus granulosus	proteasome prosome macropain subunit beta type	0.0063	0.0356	0.0059
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0833	1	1
Toxoplasma gondii	proteasome subunit	0.0063	0.0356	0.0059
Echinococcus granulosus	Proteasome subunit alpha beta	0.0063	0.0356	0.0059
Schistosoma mansoni	proteasome subunit alpha 3 (T01 family)	0.0063	0.0356	0.0059
Plasmodium vivax	proteasome subunit alpha type-2, putative	0.0063	0.0356	0.0059
Leishmania major	proteasome beta 5 subunit, putative	0.0833	1	1
Giardia lamblia	20S proteasome alpha subunit 4	0.0063	0.0356	0.0059
Giardia lamblia	20S proteasome alpha subunit 2	0.0063	0.0356	0.0059
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0063	0.0356	0.0059
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0833	1	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0113	0.099	0.0657
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0113	0.099	0.0657
Echinococcus multilocularis	proteasome (prosome macropain) subunit beta type	0.0063	0.0356	0.0059
Schistosoma mansoni	proteasome catalytic subunit 1 (T01 family)	0.0063	0.0356	0.0059
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0063	0.0356	0.0059
Plasmodium vivax	proteasome subunit beta type-1, putative	0.0063	0.0356	0.0059
Schistosoma mansoni	proteasome subunit alpha 2 (T01 family)	0.0063	0.0356	0.0059
Brugia malayi	Proteasome subunit alpha type 1	0.0063	0.0356	0.0356
Schistosoma mansoni	proteasome catalytic subunit 2 (T01 family)	0.0063	0.0356	0.0059
Toxoplasma gondii	proteasome subunit alpha1, putative	0.0063	0.0356	0.0059
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0063	0.0356	0.0059
Toxoplasma gondii	proteasome beta subunit	0.0063	0.0356	0.0059
Toxoplasma gondii	proteasome subunit beta type, putative	0.0833	1	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.0063	0.0356	0.5
Giardia lamblia	Proteasome subunit beta type 7 precursor	0.0063	0.0356	0.0059
Schistosoma mansoni	pyruvate kinase	0.0113	0.099	0.0712
Brugia malayi	proteasome subunit beta type 1	0.0063	0.0356	0.0356
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0063	0.0356	0.0059
Giardia lamblia	Proteasome subunit beta type 2	0.0063	0.0356	0.0059
Giardia lamblia	20S proteasome alpha subunit 7	0.0063	0.0356	0.0059
Plasmodium falciparum	proteasome subunit alpha type-6, putative	0.0063	0.0356	0.0059
Mycobacterium ulcerans	pyruvate kinase	0.0113	0.099	0.0657
Schistosoma mansoni	proteasome subunit beta 4 (T01 family)	0.0063	0.0356	0.0059
Toxoplasma gondii	peptidase, T1 family protein	0.0063	0.0356	0.0059
Echinococcus multilocularis	pyruvate kinase	0.009	0.0691	0.0404
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0063	0.0356	0.0059
Plasmodium falciparum	proteasome subunit beta type-3, putative	0.0063	0.0356	0.0059
Schistosoma mansoni	pyruvate kinase	0.0113	0.099	0.0712
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0113	0.099	0.0657
Echinococcus multilocularis	Proteasome, subunit alpha beta	0.0063	0.0356	0.0059
Echinococcus multilocularis	subfamily T1A non peptidase ue	0.0063	0.0356	0.0059
Trichomonas vaginalis	pyruvate kinase, putative	0.0113	0.099	0.0657
Mycobacterium ulcerans	proteasome PrcB	0.0833	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0561	0.0212
Schistosoma mansoni	proteasome subunit alpha 7 (T01 family)	0.0063	0.0356	0.0059
Brugia malayi	proteasome subunit alpha type 6	0.0063	0.0356	0.0356
Toxoplasma gondii	proteasome subunit beta type 7 precursor, putative	0.0063	0.0356	0.0059
Plasmodium falciparum	proteasome subunit alpha type-2, putative	0.0063	0.0356	0.0059
Plasmodium vivax	proteasome subunit alpha type-4, putative	0.0063	0.0356	0.0059
Giardia lamblia	Proteasome subunit beta type 4 precursor	0.0063	0.0356	0.0059
Onchocerca volvulus	Pyruvate kinase homolog	0.0113	0.099	1
Echinococcus granulosus	proteasome subunit alpha type 6	0.0063	0.0356	0.0059
Giardia lamblia	20S proteasome alpha subunit 6	0.0063	0.0356	0.0059
Echinococcus granulosus	proteasome prosome macropain	0.0833	1	1
Brugia malayi	proteasome subunit alpha type 1	0.0063	0.0356	0.0356
Plasmodium falciparum	proteasome subunit beta type-4	0.0063	0.0356	0.0059
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0063	0.0356	0.0059
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0063	0.0356	0.0059
Toxoplasma gondii	proteasome subunit alpha type 5-2, putative	0.0063	0.0356	0.0059
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0063	0.0356	0.0059
Toxoplasma gondii	20S proteasome subunit beta 7, putative	0.0063	0.0356	0.0059
Plasmodium falciparum	proteasome subunit alpha type-1, putative	0.0063	0.0356	0.0059
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0063	0.0356	0.0059
Schistosoma mansoni	proteasome subunit beta 1 (T01 family)	0.0063	0.0356	0.0059
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0833	1	1
Schistosoma mansoni	proteasome subunit alpha 1 (T01 family)	0.0063	0.0356	0.0059
Echinococcus granulosus	proteasome subunit beta type 6	0.0063	0.0356	0.0059
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0833	1	1
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0063	0.0356	0.0059
Giardia lamblia	20S proteasome alpha subunit 3	0.0063	0.0356	0.0059
Echinococcus multilocularis	proteasome subunit alpha type 6	0.0063	0.0356	0.0059
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0833	1	1
Brugia malayi	20S proteasome alpha5 subunit	0.0063	0.0356	0.0356
Loa Loa (eye worm)	pyruvate kinase	0.0113	0.099	0.0657
Echinococcus multilocularis	pyruvate kinase	0.0113	0.099	0.0712
Plasmodium falciparum	proteasome subunit alpha type-7, putative	0.0063	0.0356	0.0059
Echinococcus multilocularis	proteasome (prosome macropain) subunit alpha	0.0063	0.0356	0.0059
Echinococcus granulosus	proteasome subunit beta type 7	0.0063	0.0356	0.0059
Leishmania major	pyruvate kinase	0.0113	0.099	0.0657
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.0063	0.0356	0.0059
Plasmodium falciparum	proteasome subunit beta type-6, putative	0.0063	0.0356	0.0059
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0063	0.0356	0.0059
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0113	0.099	0.0657
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0063	0.0356	0.0059
Brugia malayi	Proteasome subunit alpha type 7-1	0.0063	0.0356	0.0356
Toxoplasma gondii	heat shock protein hslv, putative	0.0063	0.0356	0.0059
Echinococcus multilocularis	proteasome subunit beta type 7	0.0063	0.0356	0.0059
Loa Loa (eye worm)	pyruvate kinase	0.0113	0.099	0.0657
Giardia lamblia	Proteasome subunit beta type 3	0.0063	0.0356	0.0059
Plasmodium falciparum	proteasome subunit alpha type-5, putative	0.0063	0.0356	0.0059
Echinococcus granulosus	proteasome subunit beta t family	0.0063	0.0356	0.0059
Echinococcus granulosus	subfamily T1A non peptidase ue	0.0063	0.0356	0.0059
Plasmodium vivax	proteasome subunit alpha type-6, putative	0.0063	0.0356	0.0059
Toxoplasma gondii	proteasome subunit alpha type, putative	0.0063	0.0356	0.0059
Echinococcus granulosus	proteasome prosome macropain subunit alpha	0.0063	0.0356	0.0059
Plasmodium vivax	ATP-dependent protease subunit ClpQ, putative	0.0063	0.0356	0.0059
Trypanosoma brucei	pyruvate kinase 1, putative	0.0113	0.099	0.0657
Toxoplasma gondii	pyruvate kinase PyK1	0.0113	0.099	0.0712
Echinococcus granulosus	Proteasome subunit alpha type 7	0.0063	0.0356	0.0059
Plasmodium falciparum	proteasome subunit beta type-1, putative	0.0063	0.0356	0.0059
Brugia malayi	proteasome subunit beta type 2	0.0063	0.0356	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0113	0.099	0.0657

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 3.13 ug ml-1	In vitro antibacterial activity against Salmonella paratyphi 1015	ChEMBL.	3681887
MIC (functional)	= 12.5 ug ml-1	In vitro antibacterial activity against Klebsiella pneumoniae PCI-602	ChEMBL.	3681887
MIC (functional)	= 25 ug ml-1	In vitro antibacterial activity against Staphylococcus aureus FDA 209P JC-1	ChEMBL.	3681887
MIC (functional)	= 25 ug ml-1	In vitro antibacterial activity against Staphylococcus epidermidis IAM 1576	ChEMBL.	3681887
MIC (functional)	= 25 ug ml-1	In vitro antibacterial activity against Bacillus subtilis ATCC6633	ChEMBL.	3681887
MIC (functional)	= 25 ug ml-1	In vitro antibacterial activity against E. coli NIHJ JC-2	ChEMBL.	3681887
MIC (functional)	= 25 ug ml-1	In vitro antibacterial activity against Proteus vulgaris HX-19	ChEMBL.	3681887
MIC (functional)	= 25 ug ml-1	In vitro antibacterial activity against Pseudomonas aeruginosa IFO 3445	ChEMBL.	3681887
MIC (functional)	= 25 ug ml-1	In vitro antibacterial activity against E. coli NIHJ JC-2	ChEMBL.	3681887

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: CHEMBL68012

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 108274