TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 690.837 | Formula: C38H46N10O3
H donors: 8 H acceptors: 3 LogP: 2.7 Rotable bonds: 22
Rule of 5 violations (Lipinski): 3
SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)NC(=N)N)N
InChi: 1S/C38H46N10O3/c39-31(12-7-21-44-37(40)41)34(49)47-33(23-26-15-19-30(20-16-26)46-38(42)43)36(51)48-32(35(50)45-24-27-8-3-1-4-9-27)22-25-13-17-29(18-14-25)28-10-5-2-6-11-28/h1-6,8-11,13-20,31-33H,7,12,21-24,39H2,(H,45,50)(H,47,49)(H,48,51)(H4,40,41,44)(H4,42,43,46)/t31-,32-,33-/m0/s1
InChiKey: IZYXKQNGMBFGAC-ZDCRTTOTSA-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
Trypanosoma brucei	trypanothione reductase	0.0037	0.2881	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0512	0.0512
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0084	0.7022	0.8837
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0512	0.1615
Schistosoma mansoni	cpg binding protein	0.0029	0.2242	0.2242
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0512	0.0512
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0407	0.1227
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0104	0.0173
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0512	0.1615
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0005	0.0104	0.017
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0005	0.0104	0.0104
Brugia malayi	nuclear receptor NHR-88	0.001	0.0512	0.1615
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0512	0.1615
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0013	0.0768	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0008	0.0398	0.1211
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0512	0.1615
Brugia malayi	hypothetical protein	0.0005	0.0104	0.0173
Brugia malayi	nuclear hormone receptor	0.001	0.0512	0.1615
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0512	0.1615
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0512	0.1615
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0512	0.1591
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.2102	0.7245
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0104	0.0173
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0512	0.0512
Treponema pallidum	NADH oxidase	0.0013	0.0768	0.5
Schistosoma mansoni	cpg binding protein	0.0029	0.2242	0.2242
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0512	0.1615
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0093	0.7844	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.4297	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0013	0.0768	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0512	0.1615
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0258	0.0705
Schistosoma mansoni	nuclear receptor	0.0005	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.001	0.0512	0.1615
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0013	0.0768	0.5
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0005	0.0055	0.0055
Echinococcus granulosus	cpg binding protein	0.0029	0.2242	0.7624
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0512	0.1591
Schistosoma mansoni	coup transcription factor	0.001	0.0512	0.0512
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0512	0.0512
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0512	0.0512
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0512	0.1615
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.2881	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0512	0.1615
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0512	0.1615
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0512	0.1591
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0512	0.0512
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0512	0.2229
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0258	0.0705
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0512	0.1615
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0512	0.1591
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0512	0.1615
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0512	0.1591
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0009	0.0471	0.1471
Trichomonas vaginalis	mercuric reductase, putative	0.0013	0.0768	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0512	0.0512
Plasmodium falciparum	glutathione reductase	0.0037	0.2881	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0512	0.1615
Brugia malayi	hypothetical protein	0.0005	0.0104	0.0173
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0005	0.0104	0.0104
Schistosoma mansoni	cpg binding protein	0.0028	0.2102	0.2102
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0512	0.1615
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0512	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0104	0.0173
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0512	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0104	0.0173
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0.0768	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0258	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0104	0.0173
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0084	0.7022	0.8837
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.001	0.0512	0.1615
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0512	0.1591
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0104	0.0173
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0512	0.1591
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0013	0.0768	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0512	0.2229
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0512	0.1591
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0084	0.7022	0.8837
Toxoplasma gondii	thioredoxin reductase	0.0037	0.2881	0.5985
Echinococcus multilocularis	cpg binding protein	0.0029	0.2242	0.7624
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0407	0.1246
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0512	0.1591
Brugia malayi	ecdysteroid receptor	0.001	0.0512	0.1615
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0013	0.0768	0.2485
Mycobacterium tuberculosis	Probable oxidoreductase	0.0093	0.7844	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0037	0.2924	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0512	0.1591
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0512	0.1615
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0512	0.1615
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0013	0.0768	0.5
Plasmodium vivax	glutathione reductase, putative	0.0037	0.2881	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0258	0.0705
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0013	0.0768	0.2523
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0512	0.1615
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.001	0.0512	0.1615
Mycobacterium tuberculosis	Probable dehydrogenase	0.0084	0.7022	0.8837
Onchocerca volvulus		0.0028	0.2102	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0005	0.0055	0.0055
Brugia malayi	nuclear receptor RXR	0.0005	0.0104	0.0173
Brugia malayi	CXXC zinc finger family protein	0.0028	0.2102	0.7245
Brugia malayi	steroid hormone receptor	0.001	0.0512	0.1615
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0512	0.1591
Schistosoma mansoni	zinc finger protein	0.0005	0.0055	0.0055
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0512	0.1591
Loa Loa (eye worm)	glutathione reductase	0.0037	0.2881	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0512	0.1615
Loa Loa (eye worm)	hypothetical protein	0.001	0.0512	0.1615
Loa Loa (eye worm)	hypothetical protein	0.001	0.0512	0.1615
Loa Loa (eye worm)	hypothetical protein	0.001	0.0512	0.1615
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0104	0.0173
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0005	0.0104	0.0173
Trichomonas vaginalis	glutathione reductase, putative	0.0013	0.0768	1
Leishmania major	trypanothione reductase	0.0037	0.2881	1
Schistosoma mansoni	nuclear receptor	0.0005	0.0055	0.0055
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0093	0.7844	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0512	0.0512
Schistosoma mansoni	nuclear hormone receptor	0.0005	0.0055	0.0055
Onchocerca volvulus		0.001	0.0512	0.2229
Mycobacterium tuberculosis	Probable reductase	0.0084	0.7022	0.8837
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0512	0.1615
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.2881	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0512	0.1615
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0084	0.7022	0.8837
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0005	0.0104	0.017
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0512	0.1591
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0512	0.1591
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0512	0.1591
Loa Loa (eye worm)	hypothetical protein	0.001	0.0512	0.1615
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0005	0.0055	0.0055
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0512	0.1615
Plasmodium falciparum	thioredoxin reductase	0.0037	0.2881	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0037	0.2924	1
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0512	0.1591
Schistosoma mansoni	nuclear hormone receptor	0.0005	0.0055	0.0055
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0512	0.1615
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0512	0.0512
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0512	0.0512
Brugia malayi	glutathione reductase	0.0037	0.2881	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0013	0.0768	0.2485
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0013	0.0768	0.0768
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0512	0.1615
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0512	0.1615
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0258	0.0705
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0512	0.1591
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0.0768	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0407	0.1227
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.2881	0.2985
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.2881	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0093	0.7844	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0009	0.0471	0.1471
Brugia malayi	Thioredoxin reductase	0.0037	0.2881	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.4854	0.4854

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: CHEMBL2163894

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1678344