Detailed information for compound 957624

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 283.701 | Formula: C14H12ClF2NO
  • H donors: 1 H acceptors: 0 LogP: 3.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCc1cc(F)ccc1Oc1ccc(c(c1)F)Cl
  • InChi: 1S/C14H12ClF2NO/c1-18-8-9-6-10(16)2-5-14(9)19-11-3-4-12(15)13(17)7-11/h2-7,18H,8H2,1H3
  • InChiKey: QLVUBIIDSKNVLZ-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 4 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, 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 Potassium voltage-gated channel subfamily H member 2, 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 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 voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative 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
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
Loa Loa (eye worm) voltage and ligand gated potassium channel 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 mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
Brugia malayi Sodium:neurotransmitter symporter family protein 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 noradrenaline 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
Echinococcus granulosus potassium voltage gated channel subfamily H 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 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
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
Loa Loa (eye worm) solute carrier family 6 member 4 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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus serotonin transporter 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) 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

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) hypothetical protein 0.0073 0.1321 0.2348
Onchocerca volvulus 0.0161 0.4695 0.7835
Echinococcus granulosus serotonin transporter 0.0073 0.1321 0.2314
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.5627 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.1321 0.2027
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0161 0.4695 0.9426
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0706 0.1074
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0161 0.4695 0.9445
Echinococcus multilocularis serotonin transporter 0.0073 0.1321 0.2314
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0185 0.5627 1
Onchocerca volvulus 0.0185 0.5627 1
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0161 0.4695 0.9426
Loa Loa (eye worm) serotonin transporter b 0.0073 0.1321 0.2348
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0299 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0226 0.0402
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0706 0.0585
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.3949 0.3871
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0299 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.5627 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0185 0.5627 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.1321 0.2348
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0706 0.0585
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0481 0.0358
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0299 1 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0185 0.5627 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.4695 0.8344
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.1321 0.2348
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0185 0.5627 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0185 0.5627 0.5
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0185 0.5627 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.1321 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.5627 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.1321 0.2049
Echinococcus granulosus geminin 0.0168 0.4958 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.1321 0.2049
Brugia malayi Pip kinase protein 2 0.0161 0.4695 0.8274
Loa Loa (eye worm) hypothetical protein 0.0073 0.1321 0.2348
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.4563 1
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0706 0.0585
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.3949 0.3871
Echinococcus multilocularis geminin 0.0168 0.4958 1
Toxoplasma gondii hypothetical protein 0.0048 0.0365 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.4958 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.5627 1
Schistosoma mansoni hypothetical protein 0.0168 0.4958 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.3949 0.349
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.5627 1
Loa Loa (eye worm) pip kinase 2 0.0161 0.4695 0.8344
Loa Loa (eye worm) hypothetical protein 0.0073 0.1321 0.2348
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0706 0.1074
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.5627 1
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0161 0.4695 0.9445

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19.3 nM Inhibition of serotonin reuptake at SERT ChEMBL. 18948001
IC50 (binding) = 2010 nM Displacement of [3H]ketanserin from 5HT2A receptor ChEMBL. 18948001
IC50 (binding) = 4670 nM Displacement of [3H]dofetilide from human ERG channel ChEMBL. 18948001

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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