Detailed information for compound 1466723

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.711 | Formula: C15H12ClF2NO2
  • H donors: 1 H acceptors: 0 LogP: 3.66 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1OC1CNC1)Oc1c(F)cccc1Cl
  • InChi: 1S/C15H12ClF2NO2/c16-10-3-1-4-11(17)14(10)21-13-6-2-5-12(18)15(13)20-9-7-19-8-9/h1-6,9,19H,7-8H2
  • InChiKey: CUHDMEXRHJPGHR-UHFFFAOYSA-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 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 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_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 japonicum Sodium-dependent dopamine transporter, putative 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
Loa Loa (eye worm) serotonin transporter b 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 expressed protein 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
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_133249 All targets in OG5_133249
Brugia malayi Sodium:neurotransmitter symporter family 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 noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) solute carrier family 6 member 4 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
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) hypothetical protein 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 2 617 aa 638 aa 32.5 %
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 4 630 aa 574 aa 31.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.3823 0.3823
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0062 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.1792 0.0792
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.1792 0.0792
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0087 0.1086 0.1086
Loa Loa (eye worm) hypothetical protein 0.015 0.3823 0.3071
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis serotonin receptor 0.015 0.3823 0.3823
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0062 0 0.5
Trypanosoma cruzi endonuclease G, putative 0.0062 0 0.5
Schistosoma mansoni hypothetical protein 0.0223 0.6991 0.6991
Loa Loa (eye worm) hypothetical protein 0.0103 0.1792 0.0792
Onchocerca volvulus 0.0292 1 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0103 0.1792 0.1792
Trypanosoma brucei endonuclease G, putative 0.0062 0 0.5
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0103 0.1792 0.1792
Trypanosoma brucei endonuclease G, putative 0.0062 0 0.5
Echinococcus granulosus serotonin transporter 0.0292 1 1
Loa Loa (eye worm) serotonin transporter b 0.0292 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 1 0.5
Trypanosoma brucei endonuclease G, putative 0.0062 0 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 1 1
Trypanosoma cruzi endonuclease G, putative 0.0062 0 0.5
Onchocerca volvulus 0.0223 0.6991 0.6334
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0223 0.6991 0.6625
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792
Brugia malayi Thrombospondin type 1 domain containing protein 0.0223 0.6991 0.6991
Echinococcus multilocularis ectonucleotide 0.0087 0.1086 0.1086
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0103 0.1792 0.1792
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Leishmania major endonuclease G, putative 0.0062 0 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0103 0.1792 0.1792
Echinococcus multilocularis serotonin receptor 0.015 0.3823 0.3823
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792
Echinococcus multilocularis serotonin transporter 0.0292 1 1
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0062 0 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792
Loa Loa (eye worm) norepinephrine transporter 0.0292 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0087 0.1086 0.1086
Loa Loa (eye worm) hypothetical protein 0.015 0.3823 0.3071
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792
Echinococcus granulosus ectonucleotide 0.0087 0.1086 0.1086
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.3823 0.3823
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0103 0.1792 0.1792
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0062 0 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0103 0.1792 0.1792

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 28 nM Agonist activity at human cloned NET expressed in HEK293 cells by FLIPR assay ChEMBL. 21185183
EC50 (binding) = 197 nM Agonist activity at 5HT1A receptor by GTPgammaS binding assay ChEMBL. 21185183
Intrinsic activity (binding) = 40 % Agonist activity at 5HT1A receptor by GTPgammaS binding assay relative to 5-HT ChEMBL. 21185183
Ki (binding) = 1 nM Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry ChEMBL. 21185183
Ki (binding) = 138 nM Displacement of [3H]nisoxetine from human NET by scintillation proximity assay ChEMBL. 21185183
Ki (binding) > 4900 nM Displacement of [3H]citalopram from human SERT by scintillation proximity assay ChEMBL. 21185183
Ki (binding) > 6460 nM Displacement of [3H]WIN-35,428 from human DAT by scintillation proximity assay ChEMBL. 21185183

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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