TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.279 | Formula: C15H17IN2S
H donors: 1 H acceptors: 0 LogP: 3.8 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN(Cc1ccccc1Sc1ccc(cc1N)[123I])C
InChi: 1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3/i16-4
InChiKey: KPKLDBBNSFWOFA-KIWWSDKQSA-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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	Sodium-dependent dopamine transporter, 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)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin transporter	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
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	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	Sodium-dependent dopamine transporter, putative	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
Schistosoma mansoni	sodium/chloride dependent transporter	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)	norepinephrine transporter	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	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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
Onchocerca volvulus		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 noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364

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
Echinococcus multilocularis	aldo keto reductase	0.0549	0.9292	0.9281
Mycobacterium ulcerans	oxidoreductase	0.0549	0.9292	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0549	0.9292	0.9281
Echinococcus multilocularis	serotonin transporter	0.0584	1	1
Schistosoma mansoni	aldo-keto reductase	0.0549	0.9292	0.9281
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0146	0.1105	0.0965
Brugia malayi	Tyrosine-protein kinase abl-1	0.0139	0.0969	0.0827
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.0584	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0154	0.0154
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0164	0.1481	0.1347
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0549	0.9292	0.9281
Giardia lamblia	Aldose reductase	0.0549	0.9292	0.5
Entamoeba histolytica	aldose reductase, putative	0.0549	0.9292	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0154	0.0154
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0549	0.9292	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0141	0.0997	0.0856
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0099	0.0154	0.0154
Mycobacterium leprae	Conserved hypothetical protein	0.039	0.6062	0.5922
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0164	0.1481	0.1347
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0549	0.9292	0.9281
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0159	0.1371	0.1332
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0164	0.1481	0.1347
Onchocerca volvulus		0.0159	0.1371	0.1236
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0146	0.1105	0.0965
Trichomonas vaginalis	aldo/keto reductase, putative	0.0549	0.9292	1
Trypanosoma cruzi	aldo-keto reductase	0.0549	0.9292	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Trypanosoma cruzi	aldo/keto reductase, putative	0.0549	0.9292	1
Echinococcus multilocularis	aldo keto reductase	0.0549	0.9292	0.9281
Plasmodium falciparum	aldo-keto reductase, putative	0.0159	0.1371	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0549	0.9292	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0164	0.1481	0.1347
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0549	0.9292	1
Loa Loa (eye worm)	serotonin transporter b	0.0584	1	1
Echinococcus granulosus	aldo keto reductase	0.0549	0.9292	0.9281
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0159	0.1371	0.1236
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0584	1	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0154	0.0154
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0549	0.9292	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0584	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0159	0.1371	0.1236
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0549	0.9292	0.9281
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0099	0.0154	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0549	0.9292	0.9281
Schistosoma mansoni	tyrosine kinase	0.0164	0.1481	0.1347
Loa Loa (eye worm)	hypothetical protein	0.0549	0.9292	0.9292
Trichomonas vaginalis	aldo/keto reductase, putative	0.0549	0.9292	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0099	0.0154	0.0154
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0164	0.1481	0.1347
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.025	0.3213	0.3107
Schistosoma mansoni	aldo-keto reductase	0.0549	0.9292	0.9281
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0549	0.9292	0.9281
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Schistosoma mansoni	pol-related	0.0549	0.9292	0.9281
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0159	0.1371	0.1236
Plasmodium falciparum	aldehyde reductase, putative	0.0159	0.1371	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0159	0.1371	0.1371
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0164	0.1481	0.1347
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0146	0.1105	0.0965
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0164	0.1481	0.1347
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0154	0.0154
Schistosoma mansoni	potassium channel beta	0.0159	0.1371	0.1236
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0549	0.9292	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0164	0.1481	0.1347
Brugia malayi	SRC-1	0.0164	0.1481	0.1347
Loa Loa (eye worm)	oxidoreductase	0.0549	0.9292	0.9292
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0164	0.1481	0.1347
Loa Loa (eye worm)	hypothetical protein	0.0584	1	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0159	0.1371	0.076
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0164	0.1481	0.1347
Echinococcus granulosus	voltage gated potassium channel subunit	0.0159	0.1371	0.1236
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0159	0.1371	0.1332
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0164	0.1481	0.1347
Loa Loa (eye worm)	SRC-1	0.0164	0.1481	0.1481
Onchocerca volvulus		0.0549	0.9292	0.9281
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0154	0.0154
Echinococcus granulosus	aldo keto reductase	0.0549	0.9292	0.9281
Onchocerca volvulus		0.0549	0.9292	0.9281
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0141	0.0997	0.0856
Echinococcus granulosus	serotonin transporter	0.0584	1	1
Loa Loa (eye worm)	oxidoreductase	0.0549	0.9292	0.9292
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Onchocerca volvulus		0.0584	1	1
Loa Loa (eye worm)	oxidoreductase	0.0549	0.9292	0.9292
Leishmania major	prostaglandin f synthase, putative	0.0549	0.9292	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0549	0.9292	0.9281
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0159	0.1371	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.025	0.3213	0.3213
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0146	0.1105	0.0965
Onchocerca volvulus		0.0549	0.9292	0.9281
Trypanosoma brucei	prostaglandin f synthase	0.0549	0.9292	1
Echinococcus granulosus	tyrosine kinase	0.0146	0.1105	0.0965
Onchocerca volvulus		0.0549	0.9292	0.9281
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0164	0.1481	0.1347
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0127	0.0719	0.0574
Echinococcus multilocularis	aldo keto reductase	0.0549	0.9292	0.9281
Entamoeba histolytica	aldose reductase, putative	0.0549	0.9292	1
Giardia lamblia	Aldose reductase	0.0549	0.9292	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0154	0.0154
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0549	0.9292	0.9281
Loa Loa (eye worm)	norepinephrine transporter	0.0584	1	1
Toxoplasma gondii	aldose reductase, putative	0.0549	0.9292	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Loa Loa (eye worm)	TK protein kinase	0.0127	0.0719	0.0719
Trichomonas vaginalis	aldo/keto reductase, putative	0.0549	0.9292	1
Plasmodium vivax	aldehyde reductase, putative	0.0159	0.1371	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0164	0.1481	0.1347
Entamoeba histolytica	aldose reductase, putative	0.0549	0.9292	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0164	0.1481	0.1347
Trypanosoma brucei	aldo-keto reductase, putative	0.0549	0.9292	1
Echinococcus granulosus	aldo keto reductase	0.0549	0.9292	0.9281
Loa Loa (eye worm)	hypothetical protein	0.0584	1	1
Onchocerca volvulus		0.0549	0.9292	0.9281
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0584	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Onchocerca volvulus		0.0549	0.9292	0.9281
Echinococcus multilocularis	aldehyde reductase	0.039	0.6062	0.6001
Mycobacterium tuberculosis	Probable oxidoreductase	0.0549	0.9292	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0549	0.9292	0.9281
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.025	0.3213	0.3107
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0549	0.9292	0.9281
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0549	0.9292	0.9281
Loa Loa (eye worm)	TK protein kinase	0.0146	0.1105	0.1105
Echinococcus multilocularis	aldo keto reductase	0.0549	0.9292	0.9281
Echinococcus granulosus	tyrosine protein kinase HCK	0.0127	0.0719	0.0574
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0129	0.0762	0.0617
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0159	0.1371	0.1236
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0549	0.9292	0.9281
Loa Loa (eye worm)	hypothetical protein	0.0584	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0549	0.9292	0.9281
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0164	0.1481	0.1347
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0154	0.0154
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0549	0.9292	1
Schistosoma mansoni	tyrosine kinase	0.0231	0.2827	0.2715
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0146	0.1105	0.0965
Toxoplasma gondii	aldo-keto reductase	0.0159	0.1371	0.1332
Schistosoma mansoni	tyrosine kinase	0.0164	0.1481	0.1347
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0164	0.1481	0.1347
Loa Loa (eye worm)	oxidoreductase	0.0549	0.9292	0.9292
Loa Loa (eye worm)	oxidoreductase	0.0549	0.9292	0.9292
Echinococcus granulosus	hypothetical protein	0.0549	0.9292	0.9281
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0164	0.1481	0.1347
Brugia malayi	Tyrosine-protein kinase abl-1	0.0129	0.0762	0.0617
Trichomonas vaginalis	aldo-keto reductase, putative	0.0549	0.9292	1
Echinococcus granulosus	aldehyde reductase	0.039	0.6062	0.6001
Leishmania major	aldo-keto reductase-like protein	0.0549	0.9292	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0549	0.9292	0.9281
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0159	0.1371	0.076
Brugia malayi	protein-tyrosine kinase	0.0146	0.1105	0.0965

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.013 nM	Binding affinity to SERT (unknown origin)	ChEMBL.	23265880

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: CHEMBL2314218

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 1738205