TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 403.556 | Formula: C27H33NO2
H donors: 1 H acceptors: 1 LogP: 6.5 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1O)CN(Cc1ccc(cc1)C(C)(C)C)CCc1ccccc1
InChi: 1S/C27H33NO2/c1-27(2,3)24-13-10-22(11-14-24)19-28(17-16-21-8-6-5-7-9-21)20-23-12-15-26(30-4)25(29)18-23/h5-15,18,29H,16-17,19-20H2,1-4H3
InChiKey: SEQCWAVVHGFCPU-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
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0003	0.0002	0.0002
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0046	0.0685	0.0685
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0005	0.0031	0.5
Loa Loa (eye worm)	hypothetical protein	0.026	0.406	0.406
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0012	0.0142	0.0142
Echinococcus granulosus	cpg binding protein	0.0023	0.0317	0.0317
Brugia malayi	Glycogen synthase	0.026	0.406	0.406
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0012	0.0142	0.0142
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0005	0.0031	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0038	0.0038
Schistosoma mansoni	hypothetical protein	0.0311	0.4868	0.4868
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0038	0.0552	0.0552
Brugia malayi	Glycogen synthase	0.026	0.406	0.406
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0022	0.0298	0.0298
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0059	0.0059
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0005	0.0031	0.5
Echinococcus granulosus	geminin	0.014	0.2163	0.2163
Brugia malayi	F/Y-rich N-terminus family protein	0.0007	0.0058	0.0058
Schistosoma mansoni	hypothetical protein	0.0012	0.0142	0.0142
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0.0031	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0005	0.0038	0.0038
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0012	0.0142	0.0142
Schistosoma mansoni	cpg binding protein	0.0022	0.0298	0.0298
Brugia malayi	Latrophilin receptor protein 2	0.0012	0.0142	0.0142
Schistosoma mansoni	cpg binding protein	0.0023	0.0317	0.0317
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0.0031	0.5
Schistosoma mansoni	hypothetical protein	0.014	0.2163	0.2163
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0.0031	0.5
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0005	0.0038	0.0038
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0059	0.0059
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0005	0.0031	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0005	0.0031	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0.0031	0.5
Schistosoma mansoni	hypothetical protein	0.0012	0.0142	0.0142
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0005	0.0031	0.5
Schistosoma mansoni	hypothetical protein	0.0026	0.0362	0.0362
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0038	0.0552	0.0552
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0005	0.0038	0.0038
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0012	0.0142	0.0142
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0.0031	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0099	0.1517	0.1517
Loa Loa (eye worm)	glycogen synthase	0.026	0.406	0.406
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0041	0.0606	0.5
Schistosoma mansoni	hypothetical protein	0.014	0.2163	0.2163
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0012	0.0142	0.0142
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0005	0.0031	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0012	0.0142	0.0142
Schistosoma mansoni	tyrosine kinase	0.0161	0.2497	0.2497
Echinococcus multilocularis	cpg binding protein	0.0023	0.0317	0.0317
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0362	0.0362
Echinococcus multilocularis	dnaJ subfamily B	0.0311	0.4868	0.4868
Schistosoma mansoni	hypothetical protein	0.0012	0.0142	0.0142
Brugia malayi	CXXC zinc finger family protein	0.0022	0.0298	0.0298
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0005	0.0031	0.5
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0005	0.0038	0.0038
Echinococcus multilocularis	geminin	0.014	0.2163	0.2163
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0142	0.0142
Onchocerca volvulus		0.0022	0.0298	0.0298
Trichomonas vaginalis	helicase, putative	0.0005	0.0031	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0552	0.0552
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0163	0.2534	0.2534
Echinococcus multilocularis	GPCR, family 2	0.0012	0.0142	0.0142
Schistosoma mansoni	cpg binding protein	0.0023	0.0317	0.0317
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0038	0.0552	0.0552
Brugia malayi	Tyrosine-protein kinase abl-1	0.0064	0.0969	0.0969
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0.0031	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0.0031	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0.0031	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0932	0.0932
Brugia malayi	latrophilin 2 splice variant baaae	0.0026	0.0362	0.0362
Echinococcus granulosus	GPCR family 2	0.0012	0.0142	0.0142
Schistosoma mansoni	hypothetical protein	0.0012	0.0142	0.0142
Trichomonas vaginalis	conserved hypothetical protein	0.0005	0.0031	0.5
Loa Loa (eye worm)	histone methyltransferase	0.0007	0.0059	0.0059
Echinococcus granulosus	dnaJ subfamily B	0.0311	0.4868	0.4868
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0163	0.2534	0.2534
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0064	0.0969	0.0969
Loa Loa (eye worm)	TK/ABL protein kinase	0.0163	0.2534	0.2534

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 18.58 uM	Antileishmanial activity against Leishmania donovani promastigotes after 72 hr by alamar blue assay	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Leishmania donovani	ChEMBL23

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: CHEMBL2262001

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1838719