TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 365.387 | Formula: C22H15N5O
H donors: 2 H acceptors: 4 LogP: 4.98 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)Nc1nccc(n1)/C(=N\O)/c1ccc2c(c1)cccc2
InChi: 1S/C22H15N5O/c23-14-15-5-9-19(10-6-15)25-22-24-12-11-20(26-22)21(27-28)18-8-7-16-3-1-2-4-17(16)13-18/h1-13,28H,(H,24,25,26)/b27-21-
InChiKey: PSNWOIVSLSELIV-MEFGMAGPSA-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
Brugia malayi	hypothetical protein	0.0026	0.0908	0.0908
Schistosoma mansoni	lipoxygenase	0.0081	0.5995	0.5995
Echinococcus multilocularis	RUN	0.0019	0.0273	0.0273
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0908	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.275	0.275
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0273	0.0273
Brugia malayi	hypothetical protein	0.0017	0.0046	0.0046
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0908	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0908	0.0908
Schistosoma mansoni	polycystin 1-related	0.0019	0.0273	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0908	0.0908
Schistosoma mansoni	hypothetical protein	0.0019	0.0273	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0273	0.0274
Entamoeba histolytica	hypothetical protein	0.0037	0.1947	0.5
Brugia malayi	MH2 domain containing protein	0.0124	0.9997	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0115	0.9232	0.9232
Schistosoma mansoni	rab6-interacting	0.0019	0.0273	0.0273
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0273	0.0273
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0908	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.275	0.275
Echinococcus granulosus	Polycystic kidney disease protein	0.0019	0.0273	0.0273
Schistosoma mansoni	rab6-interacting	0.0019	0.0273	0.0273
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.275	0.275
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.1947	0.1947
Schistosoma mansoni	loxhd1	0.0019	0.0273	0.0273
Brugia malayi	hypothetical protein	0.0019	0.0273	0.0274
Entamoeba histolytica	hypothetical protein	0.0037	0.1947	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0908	1
Echinococcus multilocularis	Polycystic kidney disease protein	0.0019	0.0273	0.0273
Brugia malayi	hypothetical protein	0.0037	0.1947	0.1948
Entamoeba histolytica	hypothetical protein	0.0037	0.1947	0.5
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0273	0.0273
Schistosoma mansoni	hypothetical protein	0.0037	0.1947	0.1947
Schistosoma mansoni	lipoxygenase	0.0115	0.9232	0.9232
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0908	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.275	0.275
Echinococcus granulosus	RUN	0.0019	0.0273	0.0273
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.275	0.275
Onchocerca volvulus		0.0019	0.0273	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0861	0.0861
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0115	0.9232	0.9232
Plasmodium falciparum	LCCL domain-containing protein	0.0019	0.0273	0.3012
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0273	0.0274
Brugia malayi	Doublecortin family protein	0.0019	0.0273	0.0274
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0861	0.0861
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.9997	1
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.1947	0.1947
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.1947	0.1947
Leishmania major	hypothetical protein, conserved	0.0026	0.0908	0.0908
Entamoeba histolytica	hypothetical protein	0.0037	0.1947	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.275	0.275
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.275	0.2751
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.9997	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0273	0.0273
Loa Loa (eye worm)	doublecortin family protein	0.0019	0.0273	0.0274
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0908	1
Brugia malayi	hypothetical protein	0.0019	0.0273	0.0274
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.275	0.2751
Plasmodium vivax	multidomain scavenger receptor, putative	0.0019	0.0273	0.3012
Onchocerca volvulus		0.0019	0.0273	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.275	0.275

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 31.64 uM	Cytotoxicity against human MT4 cells after 4 days by MTT assay	ChEMBL.	20307984

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: CHEMBL1093925

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1187784