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(c2c1c1ccc3c(c1n2)cccc3)C)C
InChi: 1S/C21H24N4/c1-14-13-23-21(22-11-6-12-25(2)3)18-17-10-9-15-7-4-5-8-16(15)20(17)24-19(14)18/h4-5,7-10,13,22-23H,6,11-12H2,1-3H3
InChiKey: XGUVAHXQOQENGJ-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
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0036	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0018	0.003	0.003
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0445	1	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0048	0.0736	0.0708
Loa Loa (eye worm)	thioredoxin reductase	0.014	0.2871	0.2871
Trichomonas vaginalis	glutathione reductase, putative	0.0048	0.0736	0.5
Onchocerca volvulus		0.0109	0.2146	0.2146
Loa Loa (eye worm)	hypothetical protein	0.0018	0.003	0.003
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0048	0.0736	0.5
Brugia malayi	galectin	0.0445	1	1
Brugia malayi	Galactoside-binding lectin family protein	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.2146	0.2146
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0115	0.2293	0.2293
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0048	0.0736	0.0736
Schistosoma mansoni	hypothetical protein	0.0018	0.003	0.003
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0048	0.0736	0.5
Trypanosoma brucei	trypanothione reductase	0.014	0.2871	1
Onchocerca volvulus	Galectin homolog	0.0445	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0048	0.0736	0.5
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0048	0.0736	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0048	0.0736	0.5
Schistosoma mansoni	galectin	0.0445	1	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0048	0.0736	0.0708
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Trichomonas vaginalis	mercuric reductase, putative	0.0048	0.0736	0.5
Brugia malayi	hypothetical protein	0.0018	0.003	0.003
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0445	1	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.014	0.2871	0.2849
Plasmodium vivax	thioredoxin reductase, putative	0.014	0.2871	1
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0445	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.014	0.2871	1
Onchocerca volvulus		0.0018	0.003	0.003
Loa Loa (eye worm)	galectin	0.0445	1	1
Echinococcus granulosus	Galectin carbohydrate recognition domain	0.0445	1	1
Onchocerca volvulus		0.01	0.1937	0.1937
Toxoplasma gondii	thioredoxin reductase	0.014	0.2871	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.014	0.2871	0.2849
Loa Loa (eye worm)	glutathione reductase	0.014	0.2871	0.2871
Plasmodium vivax	glutathione reductase, putative	0.014	0.2871	1
Brugia malayi	Protein kinase domain containing protein	0.0018	0.003	0.003
Brugia malayi	Galactoside-binding lectin family protein	0.0445	1	1
Plasmodium falciparum	glutathione reductase	0.014	0.2871	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0036	0.0435	0.0435
Echinococcus multilocularis	Galectin, carbohydrate recognition domain	0.0445	1	1
Brugia malayi	Thioredoxin reductase	0.014	0.2871	0.2871
Loa Loa (eye worm)	hypothetical protein	0.0018	0.003	0.003
Onchocerca volvulus		0.0018	0.003	0.003
Brugia malayi	glutathione reductase	0.014	0.2871	0.2871
Brugia malayi	galectin	0.0445	1	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0048	0.0736	0.5
Loa Loa (eye worm)	TK/ALK protein kinase	0.0018	0.003	0.003
Treponema pallidum	NADH oxidase	0.0048	0.0736	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	0.2146	0.2146
Plasmodium falciparum	thioredoxin reductase	0.014	0.2871	1
Loa Loa (eye worm)	galectin	0.0445	1	1
Brugia malayi	Trypsin family protein	0.0109	0.2146	0.2146
Schistosoma mansoni	hypothetical protein	0.0018	0.003	0.003
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Loa Loa (eye worm)	hypothetical protein	0.0445	1	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.014	0.2871	1
Brugia malayi	Galactoside-binding lectin family protein	0.0445	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0109	0.2146	0.2146
Leishmania major	trypanothione reductase	0.014	0.2871	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0048	0.0736	0.0736
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0048	0.0736	0.5
Onchocerca volvulus	Galectin homolog	0.0445	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0048	0.0736	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Cytotoxicity (functional)	= 310 U	Cytotoxicity in the multiple tumor disk diffusion soft agar assay at the dose of 15 microg/disk against solid tumor PO3	ChEMBL.	2329575
Cytotoxicity (functional)	= 420 U	Tested for cytotoxicity in the multiple tumor disk diffusion soft agar assay at the dose of 15 microg/disk against leukemia L1210; range is 420-490	ChEMBL.	2329575
Cytotoxicity (functional)	= 420 U	Tested for cytotoxicity in the multiple tumor disk diffusion soft agar assay at the dose of 15 microg/disk against leukemia L1210; range is 420-490	ChEMBL.	2329575
Cytotoxicity (functional)	= 500 U	Cytotoxicity in the multiple tumor disk diffusion soft agar assay at the dose of 15 ug/disk against leukemia L1210	ChEMBL.	2329575
Cytotoxicity (functional)	= 500 U	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 microg/disk against solid tumor C38; range is 550-600	ChEMBL.	2329575
ID50 (functional)	= 0.375 ug ml-1	In vitro cytotoxicity was determined against P388 leukemia cells	ChEMBL.	2329575
ID50 (functional)	= 0.375 ug ml-1	In vitro cytotoxicity was determined against P388 leukemia cells	ChEMBL.	2329575
T/C x100 (functional)	= 115	In vivo T/C (survival time treated/survival time control x 100) was determined against P388 leukemia cells at 10 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 54353