TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.537 | Formula: C27H29N3O3
H donors: 2 H acceptors: 3 LogP: 2.87 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccnc1
InChi: 1S/C27H29N3O3/c1-33-23-11-5-3-9-21(23)26(32)29-24-20-8-2-4-10-22(20)27(25(24)31)12-15-30(16-13-27)18-19-7-6-14-28-17-19/h2-11,14,17,24-25,31H,12-13,15-16,18H2,1H3,(H,29,32)/t24-,25+/m1/s1
InChiKey: JNPJGSDRMMTVAV-RPBOFIJWSA-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
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0299	0.0812
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0031	0.0299	0.0812
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0031	0.0299	0.0812
Loa Loa (eye worm)	hexokinase	0.0052	0.1668	0.4537
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0031	0.0299	0.0812
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0179	1	0.5
Onchocerca volvulus		0.0082	0.3676	1
Loa Loa (eye worm)	hexokinase	0.0082	0.3676	1
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0179	1	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2309	0.5952
Trypanosoma brucei	hexokinase	0.0082	0.3676	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0299	0.0812
Brugia malayi	ecdysteroid receptor	0.0031	0.0299	0.0812
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2309	0.5952
Echinococcus multilocularis	hexokinase	0.0082	0.3676	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0299	0.0812
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0299	0.0812
Brugia malayi	nuclear receptor NHR-88	0.0031	0.0299	0.0812
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0031	0.0299	0.0812
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0299	0.0812
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.2309	0.6281
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0031	0.0299	0.0812
Onchocerca volvulus		0.0052	0.1668	0.4053
Treponema pallidum	hexokinase (hxk)	0.0082	0.3676	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2309	0.5952
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.1452	0.395
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0179	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0299	0.0812
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0299	0.0812
Echinococcus multilocularis	hexokinase	0.0082	0.3676	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.2309	0.5952
Brugia malayi	RNA binding protein	0.0061	0.2309	0.6281
Brugia malayi	photoreceptor-specific nuclear receptor	0.0031	0.0299	0.0812
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0031	0.0299	0.0812
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0299	0.0812
Brugia malayi	nuclear hormone receptor	0.0031	0.0299	0.0812
Entamoeba histolytica	hexokinase 1	0.0082	0.3676	0.5
Leishmania major	hexokinase, putative	0.0082	0.3676	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.2309	0.6281
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0299	0.0812
Leishmania major	hexokinase, putative	0.0082	0.3676	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0031	0.0299	0.0812
Echinococcus granulosus	hexokinase	0.0082	0.3676	1
Entamoeba histolytica	hexokinase 2	0.0082	0.3676	0.5
Loa Loa (eye worm)	RNA binding protein	0.0061	0.2309	0.6281
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0299	0.0812
Brugia malayi	Steroid receptor seven-up type 2	0.0031	0.0299	0.0812
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0299	0.0812
Trichomonas vaginalis	hypothetical protein	0.0179	1	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0031	0.0299	0.0812
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0299	0.0812
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1963	0.5339
Onchocerca volvulus	Hexokinase homolog	0.0052	0.1668	0.4053
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.1452	0.395
Schistosoma mansoni	hexokinase	0.0082	0.3676	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.045	0.1225
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0179	1	1
Trypanosoma brucei	hexokinase, putative	0.0082	0.3676	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0031	0.0299	0.0812
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0179	1	0.5
Echinococcus multilocularis	hexokinase	0.0082	0.3676	1
Onchocerca volvulus		0.0082	0.3676	1
Echinococcus multilocularis	hexokinase type 2	0.0082	0.3676	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.1452	0.395
Onchocerca volvulus		0.0082	0.3676	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0299	0.0812
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0299	0.0812
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0031	0.0299	0.0812
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0179	1	0.5
Trypanosoma cruzi	hexokinase, putative	0.0082	0.3676	0.5
Brugia malayi	TAR-binding protein	0.0061	0.2309	0.6281
Schistosoma mansoni	hypothetical protein	0.0033	0.045	0.0449
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0031	0.0299	0.0812
Loa Loa (eye worm)	steroid hormone receptor	0.0031	0.0299	0.0812
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1452	0.395
Loa Loa (eye worm)	hexokinase	0.0082	0.3676	1
Echinococcus granulosus	hexokinase type 2	0.0082	0.3676	1
Loa Loa (eye worm)	hexokinase type II	0.0082	0.3676	1
Brugia malayi	steroid hormone receptor	0.0031	0.0299	0.0812
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2309	0.5952
Trypanosoma cruzi	hexokinase, putative	0.0082	0.3676	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.2309	0.5952
Brugia malayi	Hexokinase family protein	0.0052	0.1668	0.4537
Loa Loa (eye worm)	hypothetical protein	0.0033	0.045	0.1225
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0031	0.0299	0.0812
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0031	0.0299	0.0812
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0031	0.0299	0.0812
Brugia malayi	hexokinase	0.0082	0.3676	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0299	0.0812
Brugia malayi	Hexokinase family protein	0.0082	0.3676	1
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0179	1	1
Echinococcus granulosus	hexokinase	0.0082	0.3676	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2309	0.5952
Trypanosoma brucei	hexokinase	0.0082	0.3676	0.5
Echinococcus granulosus	hexokinase	0.0082	0.3676	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.2309	0.6281

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: CHEMBL2362965

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 1752495