TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 257.245 | Formula: C13H11N3O3
H donors: 3 H acceptors: 4 LogP: 1.05 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(c(c1)O)C=NNC(=O)c1ccncc1
InChi: 1S/C13H11N3O3/c17-11-2-1-10(12(18)7-11)8-15-16-13(19)9-3-5-14-6-4-9/h1-8,17-18H,(H,16,19)
InChiKey: CKBWTRSIUARPEC-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
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0429088	0.247997	0.308452
Onchocerca volvulus		0.0259988	0.124043	0.343127
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012379	0.024208	0.0207144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109119	0.0134541	0.0053378
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0148524	0.0423382	0.00126223
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0148524	0.0423382	0.00126223
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012379	0.024208	0.0207144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111236	0.0150053	0.00755579
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0148524	0.0423382	0.181451
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0158418	0.0495909	0.00882608
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0453948	0.26622	0.366762
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0406682	0.231573	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0223323	0.0971672	0.5
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.105811	0.709081	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.100675	0.671433	0.943534
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.145499	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0453948	0.26622	0.366762
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0203308	0.0824962	0.0602302
Loa Loa (eye worm)	phosphatidylinositol 3	0.123872	0.84147	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0419578	0.241026	0.297997
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0113505	0.0166687	0.00993426
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012379	0.024208	0.0207144
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0453948	0.26622	1
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0203308	0.0824962	0.10406
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128883	0.027941	0.0260522
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0237678	0.10769	0.5
Schistosoma mansoni	hypothetical protein	0.0259988	0.124043	0.0864718
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.066667	0.422149	0.397364
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0396878	0.224386	0.273041
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.105811	0.709081	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.012876	0.0278513	0.104618
Loa Loa (eye worm)	hypothetical protein	0.0223323	0.0971672	0.0686107
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0453948	0.26622	0.335784
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0158418	0.0495909	0.00882608
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.066667	0.422149	0.397364
Loa Loa (eye worm)	hypothetical protein	0.018336	0.0678736	0.0319539
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104149	0.00981079	0.000128242
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0453948	0.26622	0.366762
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128883	0.027941	0.0260522
Loa Loa (eye worm)	hypothetical protein	0.018336	0.0678736	0.0319539
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0203308	0.0824962	0.0602302
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0148524	0.0423382	0.0466384
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0203308	0.0824962	0.0802151
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.105811	0.709081	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0148524	0.0423382	0.0466384
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0453948	0.26622	0.349909
Mycobacterium ulcerans	hydrolase	0.0223323	0.0971672	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0402587	0.228572	0.294644
Loa Loa (eye worm)	hypothetical protein	0.018336	0.0678736	0.0319539
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106143	0.0112723	0.00221799
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109119	0.0134541	0.0053378
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.026763	0.129645	0.254753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0130876	0.0294025	0.028142
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0203308	0.0824962	0.698211
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.105811	0.709081	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0148524	0.0423382	0.181451
Loa Loa (eye worm)	matrixin family protein	0.0406682	0.231573	0.236801
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0237678	0.10769	0.140084
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0832331	0.543581	0.763355
Brugia malayi	Hemopexin family protein	0.0259988	0.124043	0.122543
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0203308	0.0824962	0.0431427
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0237678	0.10769	0.0694174
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104149	0.00981079	0.000128242
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0645357	0.406526	0.546219
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.105811	0.709081	1
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0616061	0.385051	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.145499	1	1
Brugia malayi	SH2 domain containing protein	0.06172	0.385887	0.515264
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0832331	0.543581	0.763355
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0223323	0.0971672	0.0822341
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104149	0.00981079	0.000128242
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0148524	0.0423382	0.00126223
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0203308	0.0824962	0.0802151
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0148524	0.0423382	0.159035
Onchocerca volvulus	Matrilysin homolog	0.0406682	0.231573	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0203308	0.0824962	0.0431427
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.105811	0.709081	1
Loa Loa (eye worm)	matrixin family protein	0.0443347	0.258449	0.270432
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128883	0.027941	0.0260522
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.018336	0.0678736	0.0278929
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0645357	0.406526	0.381071
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0203308	0.0824962	0.0431427
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012379	0.024208	0.0207144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128883	0.027941	0.0260522
Loa Loa (eye worm)	hypothetical protein	0.0645357	0.406526	0.455729
Brugia malayi	Matrixin family protein	0.018336	0.0678736	0.0382988
Mycobacterium leprae	PROBABLE HYDROLASE	0.0223323	0.0971672	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0148524	0.0423382	0.0466384
Loa Loa (eye worm)	hypothetical protein	0.06172	0.385887	0.429902
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012379	0.024208	0.0207144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128883	0.027941	0.0260522
Echinococcus multilocularis	Zinc finger, PHD finger	0.0237678	0.10769	0.0694174
Brugia malayi	Matrixin family protein	0.018336	0.0678736	0.0382988
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0203308	0.0824962	0.30988
Loa Loa (eye worm)	matrix metalloproteinase	0.018336	0.0678736	0.0319539
Entamoeba histolytica	hypothetical protein	0.084184	0.550552	0.762233
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0203308	0.0824962	0.684439
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0237678	0.10769	1
Brugia malayi	Matrixin family protein	0.018336	0.0678736	0.0382988
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0645357	0.406526	0.381071
Loa Loa (eye worm)	hypothetical protein	0.0412753	0.236023	0.242369
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0148524	0.0423382	0.159035
Brugia malayi	Matrixin family protein	0.018336	0.0678736	0.0382988
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0203308	0.0824962	0.0602302
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0237678	0.10769	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.105811	0.709081	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0237678	0.10769	0.0694174
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0148524	0.0423382	0.0212657
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0217304	0.0927551	0.0538416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106143	0.0112723	0.00221799
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.145499	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106143	0.0112723	0.00221799
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012379	0.024208	0.0207144
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0419578	0.241026	0.208472
Brugia malayi	Matrixin family protein	0.0443347	0.258449	0.324129
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0237678	0.10769	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0148524	0.0423382	0.0212657
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0203308	0.0824962	0.10406
Loa Loa (eye worm)	phosphatidylinositol 3	0.0402587	0.228572	0.233044
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0203308	0.0824962	0.0502521
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012379	0.024208	0.0207144
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.084184	0.550552	0.762233
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0453948	0.26622	0.335784

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50	> 100 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 1.883 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 4.75 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL602784

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 1095790