TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 253.213 | Formula: C13H7N3O3
H donors: 2 H acceptors: 4 LogP: 0.8 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(O)c(C=O)c(=O)n2c1[nH]c1c2cccc1
InChi: 1S/C13H7N3O3/c14-5-7-11(18)8(6-17)13(19)16-10-4-2-1-3-9(10)15-12(7)16/h1-4,6,15,18H
InChiKey: CGJRVXGWMAWIBZ-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
Loa Loa (eye worm)	hypothetical protein	0.0212	0.0385	0.0263
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0572	0.2714	0.1803
Loa Loa (eye worm)	hypothetical protein	0.0324	0.1111	0.0997
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1701	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0324	0.1111	0.0795
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1701	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0361	0.1348	0.1216
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1701	1	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.1355	0.7766	0.7687
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0919	0.4948	0.4871
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1008	0.5523	0.5455
Loa Loa (eye worm)	hypothetical protein	0.0361	0.1348	0.1237
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1018	0.5588	0.5521
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1266	0.7191	0.7148
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1266	0.7191	0.7148
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0212	0.0385	0.0043
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0324	0.1111	0.0521
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1105	0.6154	0.6095
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0205	0.0343	0.0343
Loa Loa (eye worm)	phosphatidylinositol 3	0.027	0.0761	0.0643
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1266	0.7191	0.7148
Loa Loa (eye worm)	phosphatidylinositol 3	0.0572	0.2714	0.2621
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1701	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0572	0.2714	0.2455
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0324	0.1111	0.0795
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1266	0.7191	0.7148
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0324	0.1111	0.0997
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1701	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0205	0.0343	0.022
Trichomonas vaginalis	PIKK family atypical protein kinase	0.092	0.4957	0.488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1266	0.7191	0.7148
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0324	0.1111	0.0975
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0572	0.2714	0.223
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0248	0.0622	0.0502
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1355	0.7766	0.7487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.092	0.4957	0.488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1354	0.7757	0.7723
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0248	0.0622	0.0502
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0289	0.0887	0.0282
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	0.6391	0.6336
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1266	0.7191	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0572	0.2714	0.2621
Loa Loa (eye worm)	hypothetical protein	0.0248	0.0622	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0346	0.1253	0.1142
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1701	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.1701	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0324	0.1111	0.0997
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1453	0.8397	0.8373
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1354	0.7757	0.7723
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0806	0.4222	0.35
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1701	1	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1701	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1008	0.5523	0.5455
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0361	0.1348	0.039
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0205	0.0343	0.0196
Echinococcus granulosus	serine protein kinase ATM	0.0324	0.1111	0.0997
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0572	0.2714	0.2621
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0324	0.1111	0.0975
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0919	0.4948	0.4871
Trichomonas vaginalis	conserved hypothetical protein	0.0212	0.0385	0.0239
Giardia lamblia	GTOR	0.1701	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0919	0.4948	0.4871
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1018	0.5588	0.5521
Trichomonas vaginalis	conserved hypothetical protein	0.0248	0.0622	0.0479
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1354	0.7757	0.7723
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1355	0.7766	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.092	0.4957	0.488
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0205	0.0343	0.0196
Entamoeba histolytica	hypothetical protein	0.0324	0.1111	0.1111
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0324	0.1111	0.1111
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1354	0.7757	0.7723
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0289	0.0887	0.077
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0186	0.0217	0.0217
Trichomonas vaginalis	PIKK family atypical protein kinase	0.092	0.4957	0.488
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0289	0.0887	0.077
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1266	0.7191	0.7148
Entamoeba histolytica	protein kinase rad3, putative	0.0324	0.1111	0.1111
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1266	0.7191	0.7148
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1701	1	1
Entamoeba histolytica	hypothetical protein	0.0186	0.0217	0.0217
Echinococcus multilocularis	serine protein kinase ATM	0.0324	0.1111	0.0997
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1354	0.7757	0.7723
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0205	0.0343	0.0196
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1701	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0459	0.1979	0.1856
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0324	0.1111	0.0997
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0572	0.2714	0.2455
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0572	0.2714	0.2603
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1701	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0572	0.2714	0.2603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0572	0.2714	0.2603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0212	0.0385	0.0239
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0708	0.3591	0.279
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0324	0.1111	0.0521
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1701	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0324	0.1111	0.0997
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0572	0.2714	0.1803
Brugia malayi	FAT domain containing protein	0.0248	0.0622	0.0502
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0572	0.2714	0.2603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1018	0.5588	0.5521
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0572	0.2714	0.2603
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0572	0.2714	0.2621
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1701	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0324	0.1111	0.0975
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1701	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1997625

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1629186