TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 254.244 | Formula: C13H10N4O2
H donors: 3 H acceptors: 4 LogP: 1.17 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ncc(c(n1)c1c[nH]c2c1cccc2)C(=O)O
InChi: 1S/C13H10N4O2/c14-13-16-6-9(12(18)19)11(17-13)8-5-15-10-4-2-1-3-7(8)10/h1-6,15H,(H,18,19)(H2,14,16,17)
InChiKey: KYPOLHBMIMIEPZ-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.5433	0.5433
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.005	0.8362	0.8226
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3095	0.3095
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0058	1	1
Schistosoma mansoni	immunophilin	0.0058	1	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0037	0.5433	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.4352	0.4352
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0021	0.168	0.099
Loa Loa (eye worm)	FKBP5 protein	0.0058	1	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0058	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0024	0.2338	0.1702
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.8202	0.8053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.6023	0.6023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0766	0.0766
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0058	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.005	0.8362	0.8226
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.6023	0.6023
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.005	0.8362	0.8226
Leishmania major	peptidylprolyl isomerase-like protein	0.0058	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.3762	0.3762
Schistosoma mansoni	immunophilin	0.0058	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.005	0.8362	0.8226
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0058	1	0.5
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0058	1	1
Trichomonas vaginalis	immunophilin, putative	0.0058	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3104	0.3104
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.8362	0.8362
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.5433	0.5433
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.005	0.8362	0.8226
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0058	1	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.005	0.8362	0.8226
Schistosoma mansoni	immunophilin	0.005	0.8202	0.8053
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0058	1	1
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0058	1	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.005	0.8362	0.8226
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.3695	0.3695
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.6023	0.6023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.5433	0.5433
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.8362	0.8362
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.8362	0.8362
Trypanosoma cruzi	target of rapamycin kinase 3	0.004	0.6033	0.5704
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0058	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.5433	0.5433
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0058	1	0.5
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0058	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0766	0.0766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3104	0.3104
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.005	0.8362	0.8226
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.6023	0.6023
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0058	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.3762	0.3762
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.004	0.6033	0.5704
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3104	0.3104
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.004	0.6033	0.5704
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0766	0.0766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3095	0.3095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.4599	0.4599
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0766	0.0766
Trichomonas vaginalis	fk506-binding protein, putative	0.0058	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.5433	0.5433
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0058	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.005	0.8362	0.8226
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0766	0.0766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3104	0.3104
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0058	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.3762	0.3762
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.005	0.8362	0.8226
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.3695	0.3695
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0058	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.5433	0.5433
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0058	1	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0058	1	1
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0058	1	1
Leishmania major	fk506-binding protein 1-like protein	0.0058	1	1
Echinococcus multilocularis	fk506 binding protein	0.0058	1	1
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0058	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.5433	0.5433
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.6691	0.6691
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.005	0.8362	0.8226
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0058	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.6023	0.6023
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0058	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.005	0.8202	0.8053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3095	0.3095
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.005	0.8202	0.8053

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Cytotoxicity against human U251 cells after 48 hrs by SRB assay	ChEMBL.	17157024
Activity (functional)	0	Cytotoxicity against human HEPG2 cells after 48 hrs by SRB assay	ChEMBL.	17157024
Activity (functional)	0	Effect on viability of Ehrlich ascites carcinoma cells at 25 ug/mL after 2 hrs by trypan blue dye exclusion test	ChEMBL.	17157024
Activity (functional)	0	Effect on viability of Ehrlich ascites carcinoma cells at 50 ug/mL after 2 hrs by trypan blue dye exclusion test	ChEMBL.	17157024
Activity (functional)	0	Effect on viability of Ehrlich ascites carcinoma cells at 100 ug/mL after 2 hrs by trypan blue dye exclusion test	ChEMBL.	17157024
IC50 (functional)	= 0.75 ug	Cytotoxicity against human MCF7 after 48 hrs cells by SRB assay	ChEMBL.	17157024
IC50 (functional)	= 0.75 ug	Cytotoxicity against human MCF7 after 48 hrs cells by SRB assay	ChEMBL.	17157024

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

No external resources registered for this compound

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 423988