Detailed information for compound 1464160

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 305.374 | Formula: C19H19N3O
  • H donors: 1 H acceptors: 2 LogP: 3.28 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccccc1c1cccc(n1)O[C@@H]1C[C@H]2CC[C@@H](C1)N2
  • InChi: 1S/C19H19N3O/c20-12-13-4-1-2-5-17(13)18-6-3-7-19(22-18)23-16-10-14-8-9-15(11-16)21-14/h1-7,14-16,21H,8-11H2/t14-,15+,16-
  • InChiKey: SCEZKNSHVTVFNV-MUJYYYPQSA-N  

Network

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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 2 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
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
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
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
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 noradrenaline 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
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter 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
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_128858 All targets in OG5_128858
Schistosoma mansoni sodium/chloride dependent 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:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni norepinephrine/norepinephrine 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) solute carrier family 6 member 4 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 Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) norepinephrine 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 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 3 620 aa 579 aa 33.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.128 0.128
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 1 1
Toxoplasma gondii hypothetical protein 0.005 0.1314 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.1314 0.1314
Plasmodium vivax amine transporter, putative 0.005 0.1314 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.1314 0.1314
Schistosoma mansoni tumor necrosis factor receptor related 0.01 0.3122 0.3122
Brugia malayi hypothetical protein 0.005 0.1314 0.1314
Echinococcus granulosus netrin receptor unc 5 0.0066 0.1886 0.1886
Onchocerca volvulus 0.0292 1 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.1314 0.1314
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.005 0.1314 0.1314
Loa Loa (eye worm) hypothetical protein 0.005 0.1314 0.1314
Schistosoma mansoni hypothetical protein 0.0066 0.1886 0.1886
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.1314 0.1314
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.1314 0.1314
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1134 0.1134
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.1314 0.1314
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.1314 0.1314
Loa Loa (eye worm) hypothetical protein 0.005 0.1314 0.1314
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0066 0.1886 0.1886
Schistosoma mansoni netrin receptor unc5 0.0066 0.1886 0.1886
Onchocerca volvulus Netrin receptor homolog 0.0066 0.1886 0.0659
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.1314 0.1314
Plasmodium vivax hypothetical protein, conserved 0.005 0.1314 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.005 0.1314 0.1314
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0066 0.1886 0.1886
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.128 0.128
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.1314 0.1314
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.1314 0.1314
Echinococcus granulosus sodium and chloride dependent glycine 0.005 0.1314 0.1314
Loa Loa (eye worm) hypothetical protein 0.005 0.1314 0.1314
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.01 0.3122 0.3122
Echinococcus granulosus death domain containing protein 0.0066 0.1886 0.1886
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.1314 0.1314
Echinococcus multilocularis Ankyrin 0.0066 0.1886 0.1886
Schistosoma mansoni sodium-dependent amino acid transporter 0.005 0.1314 0.1314
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.1314 0.5
Echinococcus multilocularis netrin receptor unc 5 0.0066 0.1886 0.1886
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.1314 0.1314
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1134 0.1134
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.005 0.1314 0.1314
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 1 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.1314 0.1314
Echinococcus granulosus serotonin transporter 0.0292 1 1
Toxoplasma gondii hypothetical protein 0.005 0.1314 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 1 1
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.01 0.3122 0.3122
Brugia malayi Uncoordinated protein 44 0.0066 0.1886 0.1886
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.005 0.1314 0.1314
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.01 0.3122 0.3122
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.1314 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.1314 0.1314
Loa Loa (eye worm) norepinephrine transporter 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0923 0.0923
Echinococcus multilocularis sodium and chloride dependent glycine 0.005 0.1314 0.1314
Schistosoma mansoni ankyrin 23/unc44 0.0066 0.1886 0.1886
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1134 0.1134
Echinococcus multilocularis serotonin transporter 0.0292 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1029 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0066 0.1886 0.1886
Loa Loa (eye worm) hypothetical protein 0.0066 0.1886 0.1886
Loa Loa (eye worm) hypothetical protein 0.005 0.1314 0.1314
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.005 0.1314 0.1314
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.1314 0.1314
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.1314 0.5
Brugia malayi Death domain containing protein 0.0066 0.1886 0.1886
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1134 0.1134
Loa Loa (eye worm) hypothetical protein 0.005 0.1314 0.1314
Plasmodium falciparum transporter, putative 0.005 0.1314 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1029 0.5
Plasmodium falciparum amino acid transporter, putative 0.005 0.1314 0.5
Echinococcus granulosus Ankyrin 0.0066 0.1886 0.1886
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.005 0.1314 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.1886 0.1886
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.1314 0.1314
Loa Loa (eye worm) serotonin transporter b 0.0292 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0066 0.1886 0.1886
Echinococcus granulosus uncharacterized sodium dependent transporter 0.005 0.1314 0.1314
Echinococcus granulosus TNFR CD27 30 40 95 cysteine rich region 0.01 0.3122 0.3122
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.1314 0.1314
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0066 0.1886 0.1886
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.1314 0.1314
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.1314 0.1314
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.005 0.1314 0.1314
Brugia malayi Protein kinase domain containing protein 0.0066 0.1886 0.1886
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.1314 0.1314

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 nM Inhibition of [3H]noradrenalin reuptake at NET expressed in MDCK cells scintillation counting ChEMBL. 21112782
IC50 (binding) = 8981 nM Inhibition of [3H]serotonin reuptake at SERT expressed in HEK293 cells scintillation counting ChEMBL. 21112782
IC50 (binding) > 10000 nM Inhibition of [3H]dopamine reuptake at DAT expressed in HEK293 cells scintillation counting ChEMBL. 21112782
Ki (binding) = 7080 nM Inhibition of human ERG by dofetilide binding assay ChEMBL. 21112782

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

Bibliographic References

1 literature reference was collected for this gene.

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