TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 352.344 | Formula: C18H16N4O4
H donors: 2 H acceptors: 4 LogP: 3.03 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(/C=N/NC(=O)c2onc(n2)c2ccc(cc2)C)ccc1O
InChi: 1S/C18H16N4O4/c1-11-3-6-13(7-4-11)16-20-18(26-22-16)17(24)21-19-10-12-5-8-14(23)15(9-12)25-2/h3-10,23H,1-2H3,(H,21,24)/b19-10+
InChiKey: VVPMRLHWZRLSQV-VXLYETTFSA-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
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0477	0.2786	0.2303
Leishmania major	beta tubulin	0.0477	0.2786	1
Trypanosoma brucei	epsilon tubulin	0.0192	0.0628	0.2254
Echinococcus multilocularis	Tubulin beta 2C chain	0.0477	0.2786	0.2303
Plasmodium falciparum	tubulin beta chain	0.0477	0.2786	1
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Schistosoma mansoni	tubulin subunit beta	0.0477	0.2786	0.2303
Echinococcus granulosus	tubulin subunit beta	0.0477	0.2786	0.2303
Schistosoma mansoni	tubulin subunit alpha	0.02	0.069	0.0066
Leishmania major	beta tubulin	0.0477	0.2786	1
Leishmania major	mitochondrial DNA polymerase beta	0.0308	0.1507	0.4892
Echinococcus granulosus	tubulin beta 1 chain	0.0477	0.2786	0.2303
Entamoeba histolytica	tubulin alpha-1 chain	0.02	0.069	0.0286
Echinococcus granulosus	tubulin alpha 1C chain	0.02	0.069	0.0066
Loa Loa (eye worm)	tubulin beta chain	0.0477	0.2786	1
Echinococcus granulosus	tubulin alpha 3 chain	0.02	0.069	0.0066
Leishmania major	beta tubulin	0.0477	0.2786	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0477	0.2786	1
Brugia malayi	Tubulin gamma chain	0.0192	0.0628	0.2254
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Echinococcus multilocularis	tubulin alpha chain	0.02	0.069	0.0066
Echinococcus granulosus	Tubulin alpha 1 chain	0.02	0.069	0.0066
Echinococcus granulosus	Tubulin beta 2C chain	0.0477	0.2786	0.2303
Echinococcus multilocularis	Tubulin beta 2C chain	0.0477	0.2786	0.2303
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Leishmania major	beta tubulin	0.0477	0.2786	1
Leishmania major	beta tubulin	0.0477	0.2786	1
Trypanosoma brucei	alpha tubulin	0.02	0.069	0.2475
Schistosoma mansoni	tubulin subunit beta	0.0477	0.2786	0.2303
Trypanosoma brucei	alpha tubulin	0.02	0.069	0.2475
Leishmania major	beta tubulin	0.0477	0.2786	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0192	0.0628	0.2254
Leishmania major	beta tubulin	0.0477	0.2786	1
Giardia lamblia	Beta tubulin	0.0477	0.2786	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0477	0.2786	1
Schistosoma mansoni	tubulin subunit alpha	0.02	0.069	0.0066
Loa Loa (eye worm)	alpha-tubulin	0.02	0.069	0.2305
Brugia malayi	tubulin alpha-2 chain	0.02	0.069	0.2475
Trichomonas vaginalis	tubulin beta chain, putative	0.02	0.069	0.2475
Trichomonas vaginalis	tubulin beta chain, putative	0.02	0.069	0.2475
Echinococcus granulosus	tubulin alpha chain	0.02	0.069	0.0066
Leishmania major	beta tubulin	0.0477	0.2786	1
Echinococcus multilocularis	tubulin subunit TubB	0.02	0.069	0.0066
Loa Loa (eye worm)	BEN-1 protein	0.0477	0.2786	1
Schistosoma mansoni	alpha tubulin	0.02	0.069	0.0066
Schistosoma mansoni	tubulin subunit beta	0.0477	0.2786	0.2303
Loa Loa (eye worm)	BEN-1 protein	0.0477	0.2786	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.02	0.069	0.0066
Echinococcus granulosus	tubulin alpha 1C chain	0.02	0.069	0.0066
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Plasmodium falciparum	alpha tubulin 2	0.02	0.069	0.0286
Echinococcus granulosus	Tubulin beta 2C chain	0.0477	0.2786	0.2303
Toxoplasma gondii	alpha-tubulin I, putative	0.02	0.069	0.0286
Trichomonas vaginalis	tubulin, putative	0.0477	0.2786	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0477	0.2786	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0192	0.0628	0.138
Schistosoma mansoni	alpha tubulin	0.02	0.069	0.0066
Trichomonas vaginalis	tubulin beta chain, putative	0.02	0.069	0.2475
Trichomonas vaginalis	tubulin beta chain, putative	0.02	0.069	0.2475
Brugia malayi	Tubulin alpha chain	0.02	0.069	0.2475
Trichomonas vaginalis	tubulin gamma chain, putative	0.0477	0.2786	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.02	0.069	0.2305
Plasmodium vivax	tubulin alpha chain, putative	0.02	0.069	0.0286
Echinococcus multilocularis	tubulin alpha 1C chain	0.02	0.069	0.0066
Echinococcus multilocularis	tubulin alpha chain	0.02	0.069	0.0066
Brugia malayi	beta-tubulin, identical	0.0477	0.2786	1
Echinococcus granulosus	alpha tubulin	0.02	0.069	0.0066
Leishmania major	gamma-tubulin	0.0192	0.0628	0.138
Echinococcus multilocularis	beta tubulin	0.0477	0.2786	0.2303
Echinococcus multilocularis	tubulin alpha 3 chain	0.02	0.069	0.0066
Entamoeba histolytica	tubulin family protein	0.0477	0.2786	1
Trypanosoma brucei	beta tubulin	0.0192	0.0628	0.2254
Trichomonas vaginalis	tubulin epsilon chain, putative	0.02	0.069	0.2475
Brugia malayi	Tubulin alpha-2 chain	0.02	0.069	0.2475
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0235	0.0953	1
Leishmania major	beta tubulin	0.0477	0.2786	1
Trypanosoma brucei	epsilon tubulin	0.0192	0.0628	0.2254
Giardia lamblia	Beta tubulin	0.0477	0.2786	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.02	0.069	0.0066
Leishmania major	beta tubulin	0.0477	0.2786	1
Echinococcus multilocularis	beta tubulin	0.0477	0.2786	0.2303
Giardia lamblia	Beta tubulin	0.0477	0.2786	1
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Trichomonas vaginalis	tubulin alpha chain, putative	0.0192	0.0628	0.2254
Leishmania major	beta tubulin	0.0477	0.2786	1
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Loa Loa (eye worm)	tubulin beta-4 chain	0.0477	0.2786	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0477	0.2786	0.2303
Trichomonas vaginalis	tubulin beta chain, putative	0.02	0.069	0.2475
Echinococcus multilocularis	tubulin beta 1 chain	0.0477	0.2786	0.2303
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0308	0.1507	0.4892
Loa Loa (eye worm)	alpha-tubulin	0.02	0.069	0.2305
Loa Loa (eye worm)	hypothetical protein	0.02	0.069	0.2305
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Echinococcus granulosus	Tubulin alpha 1 chain	0.02	0.069	0.0066
Toxoplasma gondii	beta tubulin	0.0477	0.2786	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0146	0.0282	0.1013
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0308	0.1507	0.4892
Trypanosoma brucei	beta tubulin	0.0477	0.2786	1
Brugia malayi	tubulin alpha chain - mouse	0.02	0.069	0.2475
Echinococcus granulosus	tubulin alpha chain	0.02	0.069	0.0066
Echinococcus granulosus	Tubulin beta 2C chain	0.0477	0.2786	0.2303
Leishmania major	beta tubulin	0.0477	0.2786	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0477	0.2786	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0477	0.2786	0.2303
Leishmania major	beta tubulin	0.0477	0.2786	1
Trypanosoma brucei	alpha tubulin	0.02	0.069	0.2475
Plasmodium falciparum	alpha tubulin 1	0.02	0.069	0.0286
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0477	0.2786	1
Leishmania major	beta tubulin	0.0477	0.2786	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.02	0.069	0.0066
Schistosoma mansoni	alpha tubulin	0.02	0.069	0.0066
Leishmania major	beta tubulin	0.0477	0.2786	1
Echinococcus multilocularis	tubulin alpha chain	0.02	0.069	0.0066
Schistosoma mansoni	tubulin subunit beta	0.0477	0.2786	0.2303
Loa Loa (eye worm)	tubulin alpha chain	0.02	0.069	0.2305
Trichomonas vaginalis	tubulin beta chain, putative	0.0477	0.2786	1
Schistosoma mansoni	tubulin subunit alpha	0.02	0.069	0.0066
Leishmania major	epsilon tubulin, putative	0.0192	0.0628	0.138
Echinococcus granulosus	Tubulin beta 2C chain	0.0477	0.2786	0.2303
Loa Loa (eye worm)	tubulin gamma chain	0.0192	0.0628	0.2078
Echinococcus multilocularis	tubulin alpha chain	0.02	0.069	0.0066
Trichomonas vaginalis	tubulin beta chain, putative	0.02	0.069	0.2475
Echinococcus multilocularis	Tubulin beta 2C chain	0.0477	0.2786	0.2303
Toxoplasma gondii	alpha tubulin TUBA1	0.02	0.069	0.0286
Mycobacterium ulcerans	hypothetical protein	0.0162	0.0407	0.5
Echinococcus granulosus	tubulin alpha 3 chain	0.02	0.069	0.0066
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0117	0.0062	0.0222
Leishmania major	beta tubulin	0.0477	0.2786	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0477	0.2786	0.2303
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0308	0.1507	0.541
Trypanosoma brucei	epsilon tubulin	0.0192	0.0628	0.2254
Brugia malayi	alpha-tubulin	0.02	0.069	0.2475
Brugia malayi	Tubulin alpha-2 chain	0.02	0.069	0.2475
Echinococcus granulosus	tubulin subunit TubB	0.02	0.069	0.0066
Trichomonas vaginalis	tubulin epsilon chain, putative	0.02	0.069	0.2475
Trypanosoma brucei	beta tubulin	0.0477	0.2786	1
Trypanosoma cruzi	alpha tubulin, putative	0.02	0.069	0.1627
Echinococcus granulosus	tubulin beta 4A class IVa	0.0477	0.2786	0.2303
Echinococcus multilocularis	hypothetical protein	0.02	0.069	0.0066
Loa Loa (eye worm)	tubulin alpha chain	0.02	0.069	0.2305
Trypanosoma cruzi	epsilon tubulin, putative	0.0192	0.0628	0.138
Trypanosoma cruzi	beta tubulin, putative	0.0477	0.2786	1
Plasmodium vivax	tubulin alpha chain, putative	0.02	0.069	0.0286
Trypanosoma brucei	beta tubulin	0.0477	0.2786	1
Echinococcus granulosus	tubulin alpha chain	0.02	0.069	0.0066
Toxoplasma gondii	beta-tubulin, putative	0.0477	0.2786	1
Trypanosoma brucei	alpha tubulin	0.02	0.069	0.2475
Echinococcus granulosus	beta tubulin	0.0477	0.2786	0.2303
Brugia malayi	Tubulin beta-1 chain	0.0477	0.2786	1
Loa Loa (eye worm)	beta-tubulin	0.0477	0.2786	1
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Echinococcus multilocularis	tubulin alpha 1C chain	0.02	0.069	0.0066
Leishmania major	beta tubulin	0.0477	0.2786	1
Giardia lamblia	Alpha-tubulin	0.02	0.069	0.0286
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Schistosoma mansoni	tubulin subunit beta	0.0477	0.2786	0.2303
Echinococcus multilocularis	peroxisome assembly protein 26	0.02	0.069	0.0066
Trichomonas vaginalis	tubulin alpha chain, putative	0.0477	0.2786	1
Echinococcus granulosus	peroxisome assembly protein 26	0.02	0.069	0.0066
Entamoeba histolytica	tubulin family protein	0.0477	0.2786	1
Echinococcus multilocularis	tubulin subunit beta	0.0477	0.2786	0.2303
Trypanosoma brucei	beta tubulin	0.0477	0.2786	1
Trypanosoma brucei	tubulin gamma chain	0.0192	0.0628	0.2254
Echinococcus granulosus	tubulin alpha chain	0.02	0.069	0.0066
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Echinococcus multilocularis	Tubulin alpha 1 chain	0.02	0.069	0.0066
Plasmodium vivax	tubulin beta chain, putative	0.0477	0.2786	1
Leishmania major	alpha tubulin	0.02	0.069	0.1627
Entamoeba histolytica	tubulin alpha chain, putative	0.02	0.069	0.0286
Trypanosoma cruzi	tubulin gamma chain	0.0192	0.0628	0.138
Echinococcus multilocularis	Tubulin alpha 1 chain	0.02	0.069	0.0066
Echinococcus multilocularis	tubulin alpha chain	0.02	0.069	0.0066
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.02	0.069	0.2475
Echinococcus granulosus	beta tubulin	0.0477	0.2786	0.2303
Leishmania major	beta tubulin	0.0477	0.2786	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0192	0.0628	0.2254
Schistosoma mansoni	tubulin subunit beta	0.0477	0.2786	0.2303
Echinococcus granulosus	tubulin alpha chain	0.02	0.069	0.0066
Giardia lamblia	Alpha-tubulin	0.02	0.069	0.0286

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Y infected in rhesus monkey LLC-MK2 cells assessed parasite viability after 24 hrs	ChEMBL.	23006639
IC50 (functional)		Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi Y after 5 days	ChEMBL.	23006639
Inhibition (binding)	= 14 %	Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate at 100 uM after 10 mins	ChEMBL.	23006639

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: CHEMBL2158130

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 1722933