TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 531.73 | Formula: C36H41N3O
H donors: 1 H acceptors: 1 LogP: 6.25 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)N(C1CCN(CC1)Cc1ccccc1)Cc1cccc(c1)c1ccc(cc1)CNCCc1ccccc1
InChi: 1S/C36H41N3O/c1-29(40)39(36-20-23-38(24-21-36)27-32-11-6-3-7-12-32)28-33-13-8-14-35(25-33)34-17-15-31(16-18-34)26-37-22-19-30-9-4-2-5-10-30/h2-18,25,36-37H,19-24,26-28H2,1H3
InChiKey: AIKFOMVRELLITM-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 ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0314	0.3382	1
Echinococcus granulosus	microtubule associated protein 2	0.076	0.8479	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1115	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0088	0.0224
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0065	0.053	0.0047
Brugia malayi	RNA binding protein	0.0062	0.0493	0.3942
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0065	0.053	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0088	0.0684
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0012	0.5
Mycobacterium ulcerans	hypothetical protein	0.0175	0.1792	0.5282
Brugia malayi	MH2 domain containing protein	0.0116	0.1115	1
Schistosoma mansoni	hypothetical protein	0.0187	0.1923	0.2064
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0314	0.3382	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0493	0.3942
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0088	0.0224
Treponema pallidum	hypothetical protein	0.0314	0.3382	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0493	0.0332
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0088	0.0224
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0088	0.5
Schistosoma mansoni	hypothetical protein	0.0187	0.1923	0.2064
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0218	0.1869
Echinococcus multilocularis	geminin	0.0187	0.1923	0.1504
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0088	0.0224
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0175	0.1792	0.5299
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0088	0.0224
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0493	0.0332
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0417	0.3205
Onchocerca volvulus		0.0026	0.0088	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0493	0.0332
Brugia malayi	TAR-binding protein	0.0062	0.0493	0.3942
Echinococcus granulosus	geminin	0.0187	0.1923	0.1791
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0057	0.0441	0.0358
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0314	0.3382	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0333	0.3592	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0417	0.367
Toxoplasma gondii	hypothetical protein	0.0054	0.0402	0.5
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0314	0.3382	1
Schistosoma mansoni	microtubule-associated protein tau	0.076	0.8479	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0065	0.053	0.0039
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0088	0.0224
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0157	0.1589	0.4284
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0333	0.3592	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0157	0.1589	0.3871
Brugia malayi	jmjC domain containing protein	0.0065	0.053	0.4304
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0088	0.0224
Schistosoma mansoni	jumonji domain containing protein	0.0065	0.053	0.0377
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0493	0.4356
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1115	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0012	0.0036
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0218	0.1271
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0088	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0493	0.4356
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0417	0.3205
Brugia malayi	jmjC domain containing protein	0.0065	0.053	0.4304
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0157	0.1589	0.3871
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0088	0.0224
Echinococcus granulosus	lysine specific demethylase 5A	0.0065	0.053	0.0047
Echinococcus multilocularis	lysine specific demethylase 5A	0.0065	0.053	0.0039
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0493	0.4356
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0333	0.3592	1
Leishmania major	mitochondrial DNA polymerase beta	0.0333	0.3592	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0088	0.0259
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0088	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0088	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0088	0.0684
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0417	0.367
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0493	0.0332
Echinococcus multilocularis	microtubule associated protein 2	0.076	0.8479	0.84
Mycobacterium leprae	PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC	0.0314	0.3382	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0493	0.0332
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0088	0.0684
Loa Loa (eye worm)	jmjC domain-containing protein	0.0065	0.053	0.4693
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0065	0.053	0.0377

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: CHEMBL527457

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1021446