Detailed information for compound 179843

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.393 | Formula: C21H21F7N2O
  • H donors: 1 H acceptors: 0 LogP: 4.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1C(N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C21H21F7N2O/c22-18-4-2-1-3-17(18)19(30-7-5-29-6-8-30)13-31-12-14-9-15(20(23,24)25)11-16(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2
  • InChiKey: CSQCMKYFLRHQKN-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
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Homo sapiens tachykinin receptor 1 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
Loa Loa (eye worm) solute carrier family 6 member 4 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 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
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 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
Onchocerca volvulus 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
Brugia malayi Sodium:neurotransmitter symporter family protein 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) serotonin transporter b 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 IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis serotonin 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Prolyl endopeptidase homolog 0.0127 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0051 0.2718 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0127 1 1
Trypanosoma brucei prolyl endopeptidase 0.0127 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.4854 0.4854
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0051 0.2718 1
Brugia malayi RNA binding protein 0.0067 0.4327 0.407
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.296 0.2641
Loa Loa (eye worm) hypothetical protein 0.0041 0.1797 0.1797
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0127 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.4854 0.4854
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4327 0.4327
Loa Loa (eye worm) hypothetical protein 0.0053 0.296 0.296
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.4854 0.4854
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4327 0.4327
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.4854 0.4854
Schistosoma mansoni bromodomain containing protein 0.0067 0.4321 0.4321
Brugia malayi Bromodomain containing protein 0.008 0.5508 0.5305
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.296 0.296
Trypanosoma brucei prolyl oligopeptidase, putative 0.0051 0.2718 0.1277
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0194 0.0194
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0051 0.2718 0.1277
Echinococcus granulosus serotonin transporter 0.0073 0.4854 0.4752
Schistosoma mansoni inositol monophosphatase 0.0039 0.1652 0.1652
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4327 0.4327
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.4854 0.5
Trypanosoma cruzi oligopeptidase b 0.0051 0.2718 0.1277
Loa Loa (eye worm) hypothetical protein 0.0073 0.4854 0.4854
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.3958 0.3839
Toxoplasma gondii prolyl endopeptidase 0.0127 1 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.4327 0.4327
Loa Loa (eye worm) hypothetical protein 0.0127 1 1
Brugia malayi Bromodomain containing protein 0.0041 0.179 0.1418
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1652 0.5
Echinococcus granulosus tar DNA binding protein 0.0067 0.4327 0.4216
Loa Loa (eye worm) inositol-1 0.0039 0.1652 0.1652
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.4327 0.4327
Loa Loa (eye worm) hypothetical protein 0.0073 0.4854 0.4854
Schistosoma mansoni hypothetical protein 0.0036 0.1362 0.1362
Brugia malayi TAR-binding protein 0.0067 0.4327 0.407
Brugia malayi Inositol-1 0.0039 0.1652 0.1273
Echinococcus multilocularis prolyl endopeptidase 0.0127 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1362 0.0971
Loa Loa (eye worm) hypothetical protein 0.0045 0.223 0.223
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0127 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.4854 0.4621
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.155 0.1383
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.155 0.1383
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.1652 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.1652 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.296 0.2641
Echinococcus multilocularis serotonin transporter 0.0073 0.4854 0.4752
Trypanosoma cruzi prolyl endopeptidase 0.0127 1 1
Trypanosoma cruzi oligopeptidase b 0.0051 0.2718 0.1277
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.1652 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0051 0.2718 0.1951
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.1652 0.1487
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0051 0.2718 0.1277
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4327 0.4327
Schistosoma mansoni tar DNA-binding protein 0.0067 0.4327 0.4327
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0114 0.8732 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1652 0.5
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0051 0.2718 0.1277
Trypanosoma brucei oligopeptidase b 0.0051 0.2718 0.1277
Schistosoma mansoni inositol monophosphatase 0.0039 0.1652 0.1652
Loa Loa (eye worm) hypothetical protein 0.0075 0.5075 0.5075
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.4854 0.4854
Leishmania major oligopeptidase b 0.0051 0.2718 0.1277
Loa Loa (eye worm) TAR-binding protein 0.0067 0.4327 0.4327
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.1652 0.1487
Mycobacterium tuberculosis Probable peptidase 0.0051 0.2718 0.1951
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.3958 0.3839
Echinococcus granulosus prolyl endopeptidase 0.0127 1 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.4327 0.4216
Loa Loa (eye worm) serotonin transporter b 0.0073 0.4854 0.4854
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.4327 0.407
Loa Loa (eye worm) hypothetical protein 0.0043 0.2037 0.2037
Loa Loa (eye worm) hypothetical protein 0.0036 0.1362 0.1362
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0051 0.2718 0.1277

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -8.3 Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand ChEMBL. 12372532
IC50 (binding) = -6.7 Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]-paroxetine binding assay. ChEMBL. 12372532
Ki (binding) = -8.3 Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells ChEMBL. 12565946
Log IC50 (binding) = 6.7 Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]-paroxetine binding assay. ChEMBL. 12372532
Log IC50 (binding) = 8.3 Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand ChEMBL. 12372532
Log Ki (binding) = 8.3 Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells ChEMBL. 12565946

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

2 literature references were collected for this gene.

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