TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.555 | Formula: C27H32N2O2
H donors: 3 H acceptors: 2 LogP: 4.47 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: OCCC(C(=O)NCc1ccccc1)NCCCC(c1ccccc1)c1ccccc1
InChi: 1S/C27H32N2O2/c30-20-18-26(27(31)29-21-22-11-4-1-5-12-22)28-19-10-17-25(23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-9,11-16,25-26,28,30H,10,17-21H2,(H,29,31)
InChiKey: YSYQQVYTALDEBG-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)	RNA recognition domain-containing protein domain-containing protein	0.0132	0.0249	0.098
Schistosoma mansoni	kinesin eg-5	0.0488	0.1206	0.1388
Schistosoma mansoni	serine/threonine protein kinase	0.0368	0.0882	0.1016
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0045	0.0013	0.0015
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0085	0.012	0.0474
Loa Loa (eye worm)	STE/STE7/MEK4 protein kinase	0.0176	0.0365	0.1437
Echinococcus multilocularis	kinesin family 1	0.3756	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0085	0.012	0.33
Plasmodium falciparum	kinesin-5	0.0488	0.1206	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.0249	0.0287
Loa Loa (eye worm)	TAR-binding protein	0.0132	0.0249	0.098
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0368	0.0882	0.3473
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0085	0.012	0.012
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0085	0.012	0.33
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.0173	0.0681
Loa Loa (eye worm)	hypothetical protein	0.0085	0.012	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0085	0.012	0.0474
Onchocerca volvulus	Protein ultraspiracle homolog	0.0085	0.012	0.33
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0085	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0013	0.0051
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0984	0.2541	1
Schistosoma mansoni	hypothetical protein	0.0071	0.0084	0.0097
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0045	0.0013	0.0051
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0248	0.0559	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0085	0.012	0.0139
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0085	0.012	0.0474
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0045	0.0013	0.0013
Schistosoma mansoni	thyroid hormone receptor	0.0085	0.012	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0085	0.012	0.0474
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0085	0.012	0.0474
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0085	0.012	0.012
Brugia malayi	nuclear hormone receptor	0.0085	0.012	0.0474
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.0249	0.0287
Onchocerca volvulus		0.0085	0.012	0.33
Echinococcus granulosus	ecdysone induced protein 78C	0.0085	0.012	0.012
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0248	0.0559	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0085	0.012	0.012
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.0249	0.0287
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0085	0.012	0.0474
Brugia malayi	Protein kinase domain containing protein	0.0368	0.0882	0.3473
Onchocerca volvulus	Kinase homolog	0.0176	0.0365	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0984	0.2541	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0085	0.012	0.0474
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0248	0.0559	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0085	0.012	0.012
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0085	0.012	0.0474
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0085	0.012	0.0474
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0085	0.012	0.0474
Echinococcus granulosus	dual specificity mitogen activated protein	0.0176	0.0365	0.0365
Brugia malayi	RNA binding protein	0.0132	0.0249	0.098
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0984	0.2541	0.2541
Toxoplasma gondii	kinesin motor domain-containing protein	0.0488	0.1206	0.5
Brugia malayi	nuclear receptor NHR-88	0.0085	0.012	0.0474
Loa Loa (eye worm)	STE/STE7/MEK7 protein kinase	0.0524	0.1303	0.5128
Schistosoma mansoni	retinoic acid receptor RXR	0.0085	0.012	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0013	0.0051
Schistosoma mansoni	thyroid hormone receptor	0.0085	0.012	0.0139
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0984	0.2541	0.2541
Loa Loa (eye worm)	hypothetical protein	0.0085	0.012	0.0474
Schistosoma mansoni	hypothetical protein	0.3268	0.8687	1
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0524	0.1303	0.1303
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.0084	0.0332
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0085	0.012	0.0139
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0085	0.012	0.0139
Schistosoma mansoni	hypothetical protein	0.0354	0.0846	0.0974
Brugia malayi	TAR-binding protein	0.0132	0.0249	0.098
Brugia malayi	Kinesin motor domain containing protein	0.0488	0.1206	0.4745
Loa Loa (eye worm)	STE/STE7/MEK7 protein kinase	0.0524	0.1303	0.5128
Echinococcus multilocularis	geminin	0.0354	0.0846	0.0846
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0013	0.0051
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0045	0.0013	0.0013
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0085	0.012	0.0474
Brugia malayi	RNA recognition motif domain containing protein	0.0132	0.0249	0.098
Entamoeba histolytica	kinesin, putative	0.0488	0.1206	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0085	0.012	0.0474
Echinococcus granulosus	geminin	0.0354	0.0846	0.0846
Loa Loa (eye worm)	hypothetical protein	0.0085	0.012	0.0474
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.0249	0.0287
Loa Loa (eye worm)	steroid hormone receptor	0.0085	0.012	0.0474
Schistosoma mansoni	coup transcription factor	0.0085	0.012	0.0139
Brugia malayi	Serine/threonine-protein kinase F42G10.2	0.0176	0.0365	0.1437
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0085	0.012	0.0139
Schistosoma mansoni	RAR-like nuclear receptor	0.0085	0.012	0.0139
Brugia malayi	steroid hormone receptor	0.0085	0.012	0.0474
Echinococcus granulosus	dual specificity mitogen activated protein	0.0524	0.1303	0.1303
Brugia malayi	hypothetical protein	0.0045	0.0013	0.0051
Brugia malayi	ecdysteroid receptor	0.0085	0.012	0.0474
Brugia malayi	Nuclear hormone receptor-like 1	0.0085	0.012	0.0474
Echinococcus multilocularis	tar DNA binding protein	0.0132	0.0249	0.0249
Brugia malayi	hypothetical protein	0.0045	0.0013	0.0051
Brugia malayi	Dual specificity mitogen-activated protein kinase kinase 7. -TRUNCATED-	0.0524	0.1303	0.5128
Loa Loa (eye worm)	hypothetical protein	0.0085	0.012	0.0474
Echinococcus granulosus	FTZ F1 alpha	0.0085	0.012	0.012
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0085	0.012	0.0474
Schistosoma mansoni	protein kinase	0.0524	0.1303	0.15
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0085	0.012	0.0139
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0085	0.012	0.0474
Echinococcus multilocularis	FTZ F1 alpha	0.0085	0.012	0.012
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0085	0.012	0.0474
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0084	0.0332
Schistosoma mansoni	hypothetical protein	0.0354	0.0846	0.0974
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0488	0.1206	0.4745
Brugia malayi	photoreceptor-specific nuclear receptor	0.0085	0.012	0.0474
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0085	0.012	0.012
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0248	0.0559	0.5
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0173	0.0681
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0085	0.012	0.012
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0085	0.012	0.012
Brugia malayi	Nuclear hormone receptor-like 1	0.0045	0.0013	0.0051
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0085	0.012	0.0474
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0085	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0013	0.0051
Brugia malayi	Nuclear hormone receptor-like 1	0.0045	0.0013	0.0051
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0085	0.012	0.012
Schistosoma mansoni	kinase	0.0176	0.0365	0.042
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0085	0.012	0.0474
Trypanosoma brucei	wee1-like protein kinase	0.0248	0.0559	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0085	0.012	0.0139
Giardia lamblia	Kinesin-5	0.0488	0.1206	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0045	0.0013	0.0015
Loa Loa (eye worm)	RNA binding protein	0.0132	0.0249	0.098
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0085	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0085	0.012	0.0474
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.0173	0.0681
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.0249	0.0287
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.0173	0.0681
Loa Loa (eye worm)	hypothetical protein	0.0085	0.012	0.0474
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0085	0.012	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0013	0.0051
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0085	0.012	0.012
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0248	0.0559	0.5
Echinococcus granulosus	tar DNA binding protein	0.0132	0.0249	0.0249
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0939	0.242	0.2786
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0085	0.012	0.0474
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0085	0.012	0.0474
Plasmodium vivax	kinesin-5	0.0488	0.1206	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0085	0.012	0.0139
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0085	0.012	0.0474
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0085	0.012	0.012
Brugia malayi	nuclear receptor RXR	0.0045	0.0013	0.0051
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0176	0.0365	0.0365
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0085	0.012	0.0474

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 62 %	Binding affinity to mouse GAT1 stably transfected in HEK293 cells assessed as residual binding at 100 uM relative to control	ChEMBL.	23859778
IC50 (binding)	= 4.21	Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778
IC50 (binding)	= 4.45	Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778
IC50 (binding)	= 4.54	Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778

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: CHEMBL2414185

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1771709