TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 453.661 | Formula: C31H39N3
H donors: 2 H acceptors: 0 LogP: 5.64 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: C1CCC(C1)NCc1cccc(c1)c1ccc(cc1)CNC1CCN(CC1)Cc1ccccc1
InChi: 1S/C31H39N3/c1-2-7-26(8-3-1)24-34-19-17-31(18-20-34)32-22-25-13-15-28(16-14-25)29-10-6-9-27(21-29)23-33-30-11-4-5-12-30/h1-3,6-10,13-16,21,30-33H,4-5,11-12,17-20,22-24H2
InChiKey: GMELJANXCBKJOZ-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
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0197	0.6981	0.8837
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0087	0.2771	0.4039
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0022	0.0289	0.0336
Mycobacterium tuberculosis	Probable dehydrogenase	0.0197	0.6981	0.8837
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0123	0.417	0.4948
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.417	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.003	0.0593	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0123	0.417	0.6503
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.1956	0.227
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1956	0.1552
Mycobacterium tuberculosis	Probable oxidoreductase	0.0219	0.7822	1
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.1956	0.2603
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0459	0.0533
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.024	0.8615	1
Trichomonas vaginalis	mercuric reductase, putative	0.003	0.0593	0.5
Schistosoma mansoni	hypothetical protein	0.0175	0.6155	0.5962
Echinococcus multilocularis	geminin	0.0175	0.6155	1
Brugia malayi	intermediate filament protein	0.0027	0.0478	0.0555
Brugia malayi	TAR-binding protein	0.0066	0.1956	0.227
Plasmodium vivax	thioredoxin reductase, putative	0.0086	0.2751	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0123	0.417	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.417	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0123	0.417	1
Brugia malayi	RNA binding protein	0.0066	0.1956	0.227
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0197	0.6981	0.8837
Leishmania major	trypanothione reductase	0.0086	0.2751	0.6033
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0219	0.7822	1
Brugia malayi	glutathione reductase	0.0086	0.2751	0.3193
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0123	0.417	0.6503
Loa Loa (eye worm)	RNA binding protein	0.0066	0.1956	0.227
Toxoplasma gondii	thioredoxin reductase	0.0086	0.2751	0.6033
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.003	0.0593	0.0202
Treponema pallidum	NADH oxidase	0.003	0.0593	0.5
Echinococcus granulosus	tar DNA binding protein	0.0066	0.1956	0.2603
Schistosoma mansoni	hypothetical protein	0.0175	0.6155	0.5962
Echinococcus granulosus	geminin	0.0175	0.6155	1
Plasmodium falciparum	thioredoxin reductase	0.0086	0.2751	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0123	0.417	1
Mycobacterium tuberculosis	Probable reductase	0.0197	0.6981	0.8837
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0219	0.7822	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0022	0.0289	0.0336
Onchocerca volvulus		0.0027	0.0478	0.5
Onchocerca volvulus		0.0027	0.0478	0.5
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.003	0.0593	0.0202
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0478	0.0555
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.003	0.0593	0.5
Brugia malayi	Thioredoxin reductase	0.0086	0.2751	0.3193
Echinococcus granulosus	thioredoxin glutathione reductase	0.0087	0.2771	0.4039
Giardia lamblia	NADH oxidase lateral transfer candidate	0.003	0.0593	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1956	0.1552
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0478	0.0555
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0478	0.0555
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.1956	0.227
Plasmodium falciparum	glutathione reductase	0.0086	0.2751	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0219	0.7822	1
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.1956	0.227
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0197	0.6981	0.8837
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1956	0.1552
Loa Loa (eye worm)	glutathione reductase	0.0086	0.2751	0.3193
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0197	0.6981	0.8837
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0478	0.0555
Trichomonas vaginalis	glutathione reductase, putative	0.003	0.0593	0.5
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.003	0.0593	0.0121
Schistosoma mansoni	aldehyde dehydrogenase	0.0123	0.417	0.3877
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0086	0.2751	0.2985
Loa Loa (eye worm)	thioredoxin reductase	0.0086	0.2751	0.3193
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.003	0.0593	0.0688
Trypanosoma cruzi	trypanothione reductase, putative	0.0086	0.2751	1
Plasmodium vivax	glutathione reductase, putative	0.0086	0.2751	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1956	0.1552
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.003	0.0593	0.5
Trypanosoma brucei	trypanothione reductase	0.0086	0.2751	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0123	0.417	0.3877
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1956	0.1552
Brugia malayi	follicle stimulating hormone receptor	0.024	0.8615	1

Activities

No activities found for this compound.

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: CHEMBL527550

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1021992