TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 648.794 | Formula: C38H44N6O4
H donors: 1 H acceptors: 4 LogP: 3.55 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)c1cc(cc(n1)c1ccc2c(c1)cc[nH]2)C(=O)N1CCN(CC1)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C
InChi: 1S/C38H44N6O4/c1-26(45)41-15-10-28(11-16-41)37(46)43-17-12-32(13-18-43)42-19-21-44(22-20-42)38(47)31-24-35(27-3-6-33(48-2)7-4-27)40-36(25-31)29-5-8-34-30(23-29)9-14-39-34/h3-9,14,23-25,28,32,39H,10-13,15-22H2,1-2H3
InChiKey: NEOXRZPYDKSMGX-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
Entamoeba histolytica	transitional endoplasmic reticulum ATPase, putative	0.0026	0.3141	0.5
Plasmodium falciparum	cell division cycle protein 48 homologue, putative	0.0026	0.3141	1
Plasmodium vivax	cell division cycle protein 48 homologue, putative	0.0026	0.3141	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.1711	0.1009
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.1711	0.0647
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1544	0.0827
Toxoplasma gondii	isocitrate dehydrogenase	0.0017	0.1711	0.0647
Echinococcus multilocularis	tar DNA binding protein	0.0069	1	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0.1711	0.1009
Schistosoma mansoni	cell division control protein 48 aaa family protein	0.0027	0.3368	0.2806
Schistosoma mansoni	tar DNA-binding protein	0.0069	1	1
Brugia malayi	Isocitrate dehydrogenase	0.0017	0.1711	0.1009
Loa Loa (eye worm)	vesicle-fusing ATPase	0.0016	0.1544	0.0827
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.1711	0.1009
Trichomonas vaginalis	spermatogenesis associated factor, putative	0.0027	0.3368	1
Onchocerca volvulus	Transitional endoplasmic reticulum ATPase homolog	0.0027	0.3368	0.5
Toxoplasma gondii	cell division protein CDC48AP	0.0016	0.1597	0.0000097958
Trypanosoma brucei	Valosin-containing protein	0.0026	0.3141	1
Mycobacterium ulcerans	ATPase	0.0016	0.1597	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0069	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0069	1	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.1711	0.1009
Entamoeba histolytica	cdc48-like protein, putative	0.0026	0.3141	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0069	1	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.1711	0.1009
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.1711	0.1009
Loa Loa (eye worm)	RNA binding protein	0.0069	1	1
Giardia lamblia	AAA family ATPase	0.0016	0.1597	0.5
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.1711	0.1009
Schistosoma mansoni	tar DNA-binding protein	0.0069	1	1
Schistosoma mansoni	cell division control protein 48 aaa family protein	0.0026	0.3141	0.2559
Trypanosoma cruzi	Valosin-containing protein, putative	0.0026	0.3141	1
Brugia malayi	valosin containing protein	0.0016	0.1544	0.0827
Leishmania major	Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog	0.0026	0.3141	1
Brugia malayi	isocitrate dehydrogenase	0.0017	0.1711	0.1009
Brugia malayi	vesicle-fusing ATPase	0.0016	0.1544	0.0827
Brugia malayi	TAR-binding protein	0.0069	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0069	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	1	1
Echinococcus granulosus	tar DNA binding protein	0.0069	1	1
Toxoplasma gondii	cell division protein CDC48CY	0.0027	0.3368	1
Echinococcus granulosus	transitional endoplasmic reticulum atpase	0.0027	0.3368	0.1998
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0017	0.1711	0.4474
Schistosoma mansoni	tar DNA-binding protein	0.0069	1	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0.1711	1
Echinococcus multilocularis	transitional endoplasmic reticulum atpase	0.0027	0.3368	0.2806

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: CHEMBL1170510

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 1139963