TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 333.424 | Formula: C22H23NO2
H donors: 0 H acceptors: 1 LogP: 4.03 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C(=COC21CCN(CC2)CCc1ccccc1)c1ccccc1
InChi: 1S/C22H23NO2/c24-21-20(19-9-5-2-6-10-19)17-25-22(21)12-15-23(16-13-22)14-11-18-7-3-1-4-8-18/h1-10,17H,11-16H2
InChiKey: JYHPMRAWMPLJHU-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
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0215	0.038
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1419	0.2507
Schistosoma mansoni	cpg binding protein	0.0029	0.1096	0.1938
Trichomonas vaginalis	esterase, putative	0.0037	0.1419	1
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.5658	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.1419	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0215	0.038
Loa Loa (eye worm)	beta-lactamase	0.0037	0.1419	0.2507
Loa Loa (eye worm)	MH2 domain-containing protein	0.0132	0.5537	0.9786
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1419	0.2507
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1419	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.5658	1
Entamoeba histolytica	hypothetical protein	0.0075	0.3061	0.5
Entamoeba histolytica	hypothetical protein	0.0075	0.3061	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0135	0.5658	1
Entamoeba histolytica	hypothetical protein	0.0075	0.3061	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1419	0.2507
Loa Loa (eye worm)	transcription factor SMAD2	0.0132	0.5537	0.9786
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0219	0.0387
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0215	0.038
Brugia malayi	beta-lactamase	0.0037	0.1419	0.2507
Loa Loa (eye worm)	RNA binding protein	0.0135	0.5658	1
Onchocerca volvulus		0.0037	0.1419	1
Echinococcus granulosus	cpg binding protein	0.0031	0.1169	0.2066
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0142	0.025
Brugia malayi	Smad1	0.0009	0.0215	0.038
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.2787	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0142	0.025
Brugia malayi	hypothetical protein	0.0075	0.3061	0.541
Brugia malayi	MH1 domain containing protein	0.0005	0.0041	0.0073
Onchocerca volvulus		0.0029	0.1096	0.7729
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.3061	0.541
Brugia malayi	MH1 domain containing protein	0.0009	0.0215	0.038
Schistosoma mansoni	hypothetical protein	0.0075	0.3061	0.541
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0215	0.038
Brugia malayi	beta-lactamase family protein	0.0037	0.1419	0.2507
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0219	0.0387
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.1419	0.2507
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0008	0.0015
Brugia malayi	beta-lactamase family protein	0.0037	0.1419	0.2507
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0219	0.0387
Brugia malayi	MH2 domain containing protein	0.0009	0.0215	0.038
Schistosoma mansoni	cpg binding protein	0.0031	0.1169	0.2066
Brugia malayi	MH2 domain containing protein	0.0132	0.5537	0.9786
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0215	0.038
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1419	1
Entamoeba histolytica	hypothetical protein	0.0075	0.3061	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1419	0.2507
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1419	0.2507
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0214	0.0378
Brugia malayi	CXXC zinc finger family protein	0.0029	0.1096	0.1938
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0215	0.038
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1419	0.5
Brugia malayi	TAR-binding protein	0.0135	0.5658	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1419	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0215	0.038
Echinococcus multilocularis	tar DNA binding protein	0.0135	0.5658	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.252	0.4455
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0068	0.2787	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1419	0.2507
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0215	0.038
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.1419	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.1419	1
Schistosoma mansoni	cpg binding protein	0.0031	0.1169	0.2066
Loa Loa (eye worm)	nuclear factor I	0.0005	0.0041	0.0073
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.2787	0.4925
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.5658	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1419	0.2507
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0068	0.2787	0.4925
Echinococcus granulosus	smad	0.0009	0.0215	0.038
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0041	0.0073
Schistosoma mansoni	Smad4	0.0009	0.0215	0.038
Brugia malayi	MH1 domain containing protein	0.0005	0.0041	0.0073
Echinococcus multilocularis	smad	0.0009	0.0215	0.038
Echinococcus granulosus	Smad4	0.0009	0.0215	0.038
Toxoplasma gondii	aldehyde dehydrogenase	0.0068	0.2787	1
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.5658	1
Mycobacterium leprae	Probable lipase LipE	0.0037	0.1419	0.5
Onchocerca volvulus		0.0037	0.1419	1
Echinococcus granulosus	tar DNA binding protein	0.0135	0.5658	1
Brugia malayi	RNA binding protein	0.0135	0.5658	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.1096	0.1938
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0068	0.2787	0.1594
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.2233	0.595
Schistosoma mansoni	tar DNA-binding protein	0.0135	0.5658	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0142	0.025
Echinococcus multilocularis	cpg binding protein	0.0031	0.1169	0.2066
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0068	0.2787	0.4925
Loa Loa (eye worm)	Smad1	0.0009	0.0215	0.038
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.1419	0.2507
Onchocerca volvulus		0.0037	0.1419	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.3061	0.541
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1419	1
Loa Loa (eye worm)	TAR-binding protein	0.0135	0.5658	1
Echinococcus multilocularis	Smad4	0.0009	0.0215	0.038
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.2787	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0142	0.025
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1419	0.2507
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.3061	0.541
Brugia malayi	MH2 domain containing protein	0.0009	0.0215	0.038
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.2787	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0142	0.025
Brugia malayi	MH1 domain containing protein	0.0009	0.0215	0.038
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.1419	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.1419	0.2507
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0215	0.038
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0135	0.5658	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.2787	0.4925
Schistosoma mansoni	smad	0.0009	0.0215	0.038
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.1419	0.2507
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.1419	0.5
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0215	0.038

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: CHEMBL1194838

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1168899