TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.528 | Formula: C26H30N2O3
H donors: 2 H acceptors: 1 LogP: 4.91 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H](CN1CC[C@H](C[C@@H]1C)c1ccc2c(c1)occ2)COc1cccc2c1cc([nH]2)C
InChi: 1S/C26H30N2O3/c1-17-12-23-24(27-17)4-3-5-25(23)31-16-22(29)15-28-10-8-21(13-18(28)2)20-7-6-19-9-11-30-26(19)14-20/h3-7,9,11-12,14,18,21-22,27,29H,8,10,13,15-16H2,1-2H3/t18-,21+,22-/m0/s1
InChiKey: HFEAGUBAIYKXAC-BWAGFHJFSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 4	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 4	630 aa	574 aa	31.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	fatty acid desaturase	0.0293	0.1992	1
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0293	0.1992	0.1992
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.0293	0.1992	0.1992
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3_2	0.0293	0.1992	1
Plasmodium falciparum	stearoyl-CoA desaturase	0.1107	0.7884	0.5
Trypanosoma brucei	delta-4 fatty acid desaturase	0.0293	0.1992	0.1992
Trypanosoma brucei	cytochrome b5-dependent oleate desaturase	0.0293	0.1992	0.1992
Echinococcus granulosus	Fatty acid desaturase type 1	0.0293	0.1992	1
Brugia malayi	acyl-CoA desaturase	0.1107	0.7884	1
Mycobacterium ulcerans	electron transfer protein FdxB	0.0293	0.1992	1
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.0293	0.1992	0.1992
Toxoplasma gondii	sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein	0.0293	0.1992	0.5
Mycobacterium tuberculosis	Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f	0.0293	0.1992	0.5
Brugia malayi	Delta5 fatty acid desaturase	0.0293	0.1992	0.2526
Leishmania major	fatty-acid desaturase, putative	0.14	1	1
Loa Loa (eye worm)	acyl-CoA desaturase	0.1107	0.7884	1
Brugia malayi	Fatty acid desaturase family protein	0.0293	0.1992	0.2526
Trypanosoma brucei	fatty acid desaturase, putative	0.14	1	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.015	0.096	0.3503
Trypanosoma cruzi	fatty acid desaturase, putative	0.1107	0.7884	0.7884
Echinococcus multilocularis	Fatty acid desaturase, type 1	0.0293	0.1992	1
Brugia malayi	Fatty acid desaturase family protein	0.0293	0.1992	0.2526
Echinococcus granulosus	Sphingolipid delta4 desaturase DES1	0.0293	0.1992	1
Loa Loa (eye worm)	FAT-3 protein	0.0293	0.1992	0.2526
Onchocerca volvulus		0.14	1	1
Leishmania major	delta-5 fatty acid desaturase	0.0293	0.1992	0.1992
Leishmania major	fatty acid desaturase, putative	0.0293	0.1992	0.1992
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0293	0.1992	0.1992
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0073	0.0404	0.0512
Loa Loa (eye worm)	serotonin transporter b	0.0073	0.0404	0.0512
Loa Loa (eye worm)	hypothetical protein	0.015	0.096	0.1218
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.0293	0.1992	1
Mycobacterium ulcerans	hypothetical protein	0.0293	0.1992	1
Trypanosoma cruzi	cytochrome b5-dependent oleate desaturase	0.0293	0.1992	0.1992
Trypanosoma cruzi	fatty acid desaturase, putative	0.14	1	1
Leishmania major	delta-6 fatty acid desaturase	0.0293	0.1992	0.1992
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.0293	0.1992	1
Leishmania major	delta-12 fatty acid desaturase	0.0293	0.1992	0.1992
Trypanosoma cruzi	sphingolipid delta 4 desaturase, putative	0.0293	0.1992	0.1992
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.0293	0.1992	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0073	0.0404	0.0512
Mycobacterium ulcerans	transmembrane alkane 1-monooxygenase AlkB	0.0293	0.1992	1
Loa Loa (eye worm)	fatty acid desaturase	0.0293	0.1992	0.2526
Loa Loa (eye worm)	hypothetical protein	0.0293	0.1992	0.2526
Trypanosoma cruzi	fatty acid desaturase, putative	0.0293	0.1992	0.1992
Schistosoma mansoni	biogenic amine (5HT) receptor	0.015	0.096	0.3503
Trypanosoma cruzi	fatty acid desaturase, putative	0.1107	0.7884	0.7884
Loa Loa (eye worm)	norepinephrine transporter	0.0073	0.0404	0.0512
Mycobacterium tuberculosis	Probable conserved membrane protein	0.0293	0.1992	0.5
Treponema pallidum	sodium- and chloride- dependent transporter	0.0073	0.0404	0.5
Loa Loa (eye worm)	hypothetical protein	0.015	0.096	0.1218
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0293	0.1992	0.1992
Echinococcus multilocularis	serotonin receptor	0.015	0.096	0.3503
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0404	0.0512
Mycobacterium ulcerans	hypothetical protein	0.0293	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0404	0.0512
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.1107	0.7884	0.5
Trypanosoma brucei	sphingolipid delta 4 desaturase, putative	0.0293	0.1992	0.1992
Onchocerca volvulus		0.0293	0.1992	0.1655
Trypanosoma brucei	delta-6 fatty acid desaturase, putative	0.0293	0.1992	0.1992
Echinococcus multilocularis	serotonin receptor	0.015	0.096	0.3503
Onchocerca volvulus		0.14	1	1
Leishmania major	delta-4 fatty acid desaturase	0.0293	0.1992	0.1992
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0404	0.0512
Trypanosoma cruzi	fatty acid desaturase, putative	0.0293	0.1992	0.1992
Leishmania major	fatty acid desaturase, putative	0.0293	0.1992	0.1992
Loa Loa (eye worm)	fatty acid desaturase	0.0293	0.1992	0.2526
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0293	0.1992	0.5
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0293	0.1992	0.1992
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.0293	0.1992	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Emax (functional)	= 6 %	Evaluated for stimulation at 1 uM concentration expressed as percent of the maximal [35S]-GTP-gammaS, binding induced by 5-hydroxytryptamine	ChEMBL.	15109671
Ki (binding)	= 1.05 nM	Binding affinity was evaluated at 5-hydroxytryptamine 1A receptor labeled with [3H]-8-OH-DPAT	ChEMBL.	15109671
Ki (binding)	= 3.77 nM	Binding affinity at 5-HT reuptake site labeled with [3H]-paroxetine	ChEMBL.	15109671

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: CHEMBL2112354

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 929637