TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.442 | Formula: C21H24N4
H donors: 2 H acceptors: 1 LogP: 4.33 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCCNc1[nH]cc(c2c1c1c(n2)ccc2c1cccc2)C)C
InChi: 1S/C21H24N4/c1-14-13-23-21(22-11-6-12-25(2)3)19-18-16-8-5-4-7-15(16)9-10-17(18)24-20(14)19/h4-5,7-10,13,22-23H,6,11-12H2,1-3H3
InChiKey: PWBQUOONJKAXNI-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
Schistosoma mansoni	hypothetical protein	0.0018	0.003	0.003
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0109	0.2146	0.2146
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0048	0.0736	0.0736
Plasmodium falciparum	glutathione reductase	0.014	0.2871	1
Onchocerca volvulus	Galectin homolog	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.003	0.003
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0048	0.0736	0.5
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0048	0.0736	0.0736
Loa Loa (eye worm)	hypothetical protein	0.0018	0.003	0.003
Loa Loa (eye worm)	hypothetical protein	0.0109	0.2146	0.2146
Trypanosoma brucei	trypanothione reductase	0.014	0.2871	1
Onchocerca volvulus	Galectin homolog	0.0445	1	1
Brugia malayi	Galactoside-binding lectin family protein	0.0445	1	1
Loa Loa (eye worm)	galectin	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Leishmania major	trypanothione reductase	0.014	0.2871	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.2146	0.2146
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Trichomonas vaginalis	glutathione reductase, putative	0.0048	0.0736	0.5
Plasmodium falciparum	thioredoxin reductase	0.014	0.2871	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0036	0.0435	0.0435
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0048	0.0736	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.003	0.003
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0048	0.0736	0.5
Brugia malayi	galectin	0.0445	1	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0048	0.0736	0.5
Echinococcus granulosus	thioredoxin glutathione reductase	0.014	0.2871	0.2849
Schistosoma mansoni	galectin	0.0445	1	1
Brugia malayi	glutathione reductase	0.014	0.2871	0.2871
Onchocerca volvulus		0.0018	0.003	0.003
Loa Loa (eye worm)	glutathione reductase	0.014	0.2871	0.2871
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0115	0.2293	0.2293
Trichomonas vaginalis	mercuric reductase, putative	0.0048	0.0736	0.5
Echinococcus granulosus	Galectin carbohydrate recognition domain	0.0445	1	1
Plasmodium vivax	thioredoxin reductase, putative	0.014	0.2871	1
Brugia malayi	Galactoside-binding lectin family protein	0.0445	1	1
Brugia malayi	hypothetical protein	0.0018	0.003	0.003
Brugia malayi	Thioredoxin reductase	0.014	0.2871	0.2871
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0048	0.0736	0.5
Brugia malayi	Protein kinase domain containing protein	0.0018	0.003	0.003
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0048	0.0736	0.0708
Echinococcus multilocularis	thioredoxin glutathione reductase	0.014	0.2871	0.2849
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0445	1	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0036	0.0435	0.0435
Onchocerca volvulus		0.0109	0.2146	0.2146
Brugia malayi	Galactoside-binding lectin family protein	0.0445	1	1
Brugia malayi	galectin	0.0445	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0048	0.0736	0.5
Onchocerca volvulus		0.01	0.1937	0.1937
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0445	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.014	0.2871	1
Loa Loa (eye worm)	thioredoxin reductase	0.014	0.2871	0.2871
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0048	0.0736	0.5
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.014	0.2871	1
Treponema pallidum	NADH oxidase	0.0048	0.0736	0.5
Onchocerca volvulus		0.0018	0.003	0.003
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0445	1	1
Plasmodium vivax	glutathione reductase, putative	0.014	0.2871	1
Schistosoma mansoni	hypothetical protein	0.0018	0.003	0.003
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0048	0.0736	0.5
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0048	0.0736	0.0708
Toxoplasma gondii	thioredoxin reductase	0.014	0.2871	1
Echinococcus multilocularis	Galectin, carbohydrate recognition domain	0.0445	1	1
Loa Loa (eye worm)	galectin	0.0445	1	1
Brugia malayi	Trypsin family protein	0.0109	0.2146	0.2146
Loa Loa (eye worm)	TK/ALK protein kinase	0.0018	0.003	0.003

Activities

Activity type	Activity value	Assay description	Source	Reference
Cytotoxicity (functional)	= 550 U	Tested for cytotoxicity in the multiple tumor disk diffusion soft agar assay at the dose of 15 ug/disk against leukemia L1210	ChEMBL.	2329575
Cytotoxicity (functional)	= 550 U	Tested for cytotoxicity in the multiple tumor disk diffusion soft agar assay at the dose of 15 ug/disk against leukemia L1210	ChEMBL.	2329575
Cytotoxicity (functional)	= 675 U	Tested for cytotoxicity in the multiple tumor disk diffusion soft agar assay at the dose of 15 ug/disk against solid tumor C38	ChEMBL.	2329575
ID50 (functional)	= 0.1 ug ml-1	In vitro cytotoxicity was determined against P388 leukemia cells	ChEMBL.	2329575
ID50 (functional)	= 0.1 ug ml-1	In vitro cytotoxicity was determined against P388 leukemia cells	ChEMBL.	2329575
T/C x100 (functional)	= 150	In vivo T/C (survival time treated/survival time control x 100) was determined against P388 leukemia cells at 5.0 mg/Kg	ChEMBL.	2329575

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.

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Detailed information for compound 53036