Detailed information for compound 1730699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.442 | Formula: C22H25F3N2O
  • H donors: 1 H acceptors: 1 LogP: 3.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1cc(COCC2(CCNCC2)c2ccccc2)nc(c1)C1CC1)(F)F
  • InChi: 1S/C22H25F3N2O/c23-22(24,25)18-12-19(27-20(13-18)16-6-7-16)14-28-15-21(8-10-26-11-9-21)17-4-2-1-3-5-17/h1-5,12-13,16,26H,6-11,14-15H2
  • InChiKey: BRFMQRSCKIRUOE-UHFFFAOYSA-N  


Substructure search Similarity search

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 tachykinin receptor 1 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 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 ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative 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
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) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin 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
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
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative 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
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) voltage and ligand 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 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 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
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) hypothetical protein 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) 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 mansoni norepinephrine/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
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0012 0.0073 0.0073
Brugia malayi hypothetical protein 0.0012 0.0073 0.0073
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0665 0.2547
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0061 0.1049 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1302 0.1302
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0083 0.0083
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0463 0.9224 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0083 0.0083
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0012 0.0073 0.0073
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0725 0.0725
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0012 0.0073 0.0073
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0012 0.0073 0.0073
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.1302 0.1302
Plasmodium falciparum lysophospholipase, putative 0.0138 0.2613 1
Toxoplasma gondii hypothetical protein 0.0012 0.0073 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0083 0.0083
Echinococcus granulosus serotonin transporter 0.0073 0.1302 0.1302
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0725 0.0725
Loa Loa (eye worm) hypothetical protein 0.0012 0.0073 0.0073
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0083 0.0083
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0012 0.0073 0.0073
Loa Loa (eye worm) amidase 0.0061 0.1049 0.1049
Mycobacterium ulcerans hypothetical protein 0.0138 0.2613 0.1878
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0138 0.2613 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0138 0.2613 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0073 0.0073
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0061 0.1049 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0012 0.0073 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0138 0.2613 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0083 0.0083
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0138 0.2613 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0061 0.1049 0.1049
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0083 0.0083
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0012 0.0073 0.0073
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0061 0.1049 0.1049
Trypanosoma brucei monoglyceride lipase, putative 0.0138 0.2613 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0061 0.1049 0.1049
Loa Loa (eye worm) hypothetical protein 0.0073 0.1302 0.1302
Loa Loa (eye worm) amidase 0.0061 0.1049 0.1049
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0012 0.0073 0.5
Plasmodium vivax PST-A protein 0.0138 0.2613 1
Plasmodium falciparum esterase, putative 0.0138 0.2613 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0808 0.0808
Onchocerca volvulus 0.0073 0.1302 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0138 0.2613 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0725 0.0725
Trichomonas vaginalis conserved hypothetical protein 0.0138 0.2613 1
Echinococcus multilocularis serotonin transporter 0.0073 0.1302 0.1302
Echinococcus multilocularis sodium and chloride dependent glycine 0.0012 0.0073 0.0073
Trypanosoma brucei monoglyceride lipase, putative 0.0138 0.2613 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0073 0.0073
Trichomonas vaginalis conserved hypothetical protein 0.0138 0.2613 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0012 0.0073 0.0073
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0012 0.0073 0.0073
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0012 0.0073 0.0073
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0138 0.2613 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0665 0.2547
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0012 0.0073 0.0073
Brugia malayi putative amidase 0.0061 0.1049 0.1049
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0138 0.2613 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0012 0.0073 0.0073
Schistosoma mansoni sodium/chloride dependent transporter 0.0012 0.0073 0.0073
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0138 0.2613 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0012 0.0073 0.0073
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0012 0.0073 0.5
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0012 0.0073 0.0073
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0012 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.0012 0.0073 0.0073
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.1302 0.1302
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0138 0.2613 1
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0061 0.1049 0.3844
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0725 0.0725
Toxoplasma gondii hypothetical protein 0.0012 0.0073 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0012 0.0073 0.0073
Mycobacterium tuberculosis Possible lysophospholipase 0.0138 0.2613 0.1913
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.1302 0.1302
Loa Loa (eye worm) hypothetical protein 0.0012 0.0073 0.0073
Plasmodium falciparum lysophospholipase, putative 0.0138 0.2613 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1302 0.1302
Loa Loa (eye worm) hypothetical protein 0.0039 0.0606 0.0606
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0808 0.0808
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0061 0.1049 0.1049
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0061 0.1049 0.3844
Brugia malayi Amidase family protein 0.0061 0.1049 0.1049
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0012 0.0073 0.0073
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0471 0.9377 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0073 0.0073
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0083 0.0083
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0138 0.2613 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.1302 0.1302
Schistosoma mansoni sodium/chloride dependent transporter 0.0012 0.0073 0.0073
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0083 0.0083
Mycobacterium ulcerans lysophospholipase 0.0138 0.2613 0.1878
Schistosoma mansoni fatty-acid amide hydrolase 0.0061 0.1049 0.1049
Brugia malayi Amidase family protein 0.0061 0.1049 0.1049
Echinococcus multilocularis sodium and chloride dependent glycine 0.0012 0.0073 0.0073
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0012 0.0073 0.0073
Plasmodium falciparum lysophospholipase, putative 0.0138 0.2613 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0061 0.1049 0.1049
Loa Loa (eye worm) serotonin transporter b 0.0073 0.1302 0.1302
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0012 0.0073 0.0073
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0012 0.0073 0.0073
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0012 0.0073 0.0073
Leishmania major monoglyceride lipase, putative 0.0138 0.2613 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0012 0.0073 0.0073
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0012 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.0012 0.0073 0.0073
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.1302 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0012 0.0073 0.0073
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0012 0.0073 0.0073
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.1302 0.1302

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis ChEMBL. 23253443
IC50 (binding) = 13 nM Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis ChEMBL. 23253443
IC50 (binding) = 5.5 uM Inhibition of human ERG ChEMBL. 23253443

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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