Detailed information for compound 220012

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.404 | Formula: C21H22FNO
  • H donors: 0 H acceptors: 1 LogP: 4.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(=O)CN1C2CCC1CC(C2)c1ccccc1
  • InChi: 1S/C21H22FNO/c22-18-8-6-16(7-9-18)21(24)14-23-19-10-11-20(23)13-17(12-19)15-4-2-1-3-5-15/h1-9,17,19-20H,10-14H2
  • InChiKey: FUCSGPNUUZYBHR-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 sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References
Rattus norvegicus Dopamine transporter Starlite/ChEMBL References
Homo sapiens solute carrier family 18 (vesicular acetylcholine transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
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
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
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_131051 All targets in OG5_131051
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
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
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
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
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi Sodium:neurotransmitter symporter family 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
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Transmembrane protein 120 homolog Dopamine transporter   619 aa 578 aa 32.9 %
Onchocerca volvulus Dopamine transporter   619 aa 612 aa 23.5 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Dopamine transporter   619 aa 509 aa 40.1 %
Brugia malayi Abnormal catecholamine distribution protein 1 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %
Schistosoma mansoni sodium/chloride dependent transporter Dopamine transporter   619 aa 588 aa 40.3 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Dopamine transporter   619 aa 522 aa 36.0 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Dopamine transporter   619 aa 604 aa 37.9 %
Schistosoma mansoni sodium/chloride dependent transporter Dopamine transporter   619 aa 558 aa 41.8 %
Echinococcus multilocularis sodium and chloride dependent glycine Dopamine transporter   619 aa 599 aa 41.9 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Dopamine transporter   619 aa 599 aa 44.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 578 aa 32.9 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Dopamine transporter   619 aa 551 aa 39.9 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 636 aa 31.8 %
Plasmodium vivax hypothetical protein, conserved Dopamine transporter   619 aa 657 aa 20.1 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Dopamine transporter   619 aa 557 aa 23.9 %
Echinococcus granulosus sodium and chloride dependent glycine Dopamine transporter   619 aa 594 aa 41.4 %
Neospora caninum sodium-dependent transporter, putative Dopamine transporter   619 aa 498 aa 32.3 %
Brugia malayi Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 578 aa 33.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax hypothetical protein, conserved 0.0019 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0024 0.0119 0.0203
Echinococcus granulosus voltage gated potassium channel 0.0035 0.0376 0.0645
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0024 0.0119 0.0203
Echinococcus granulosus hyperpolarization activated cyclic 0.0024 0.0119 0.0203
Schistosoma mansoni 60S ribosomal protein L21 0.0019 0.0006 0.001
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0035 0.0376 0.0376
Brugia malayi Cyclic-nucleotide gated cation channel 0.0024 0.0119 0.0119
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0024 0.0119 0.0203
Loa Loa (eye worm) hypothetical protein 0.0227 0.4898 0.4898
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0119 0.0203
Loa Loa (eye worm) solute carrier family 6 member 4 0.0109 0.2134 0.2134
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0024 0.0119 0.0203
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0024 0.0119 0.0203
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.583 0.583
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0024 0.0119 0.0203
Loa Loa (eye worm) hypothetical protein 0.0109 0.2134 0.2134
Echinococcus granulosus serotonin transporter 0.0109 0.2134 0.366
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.583 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.583 1
Onchocerca volvulus 0.0109 0.2134 0.366
Loa Loa (eye worm) hypothetical protein 0.0024 0.0119 0.0119
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0119 0.2368 0.2368
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0112 0.2184 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0109 0.2134 0.366
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0024 0.0119 0.0203
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0024 0.0119 0.0203
Echinococcus multilocularis voltage gated potassium channel 0.0035 0.0376 0.0645
Echinococcus multilocularis hyperpolarization activated cyclic 0.0024 0.0119 0.0203
Plasmodium falciparum amino acid transporter, putative 0.0019 0 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.583 1
Schistosoma mansoni voltage-gated potassium channel 0.0035 0.0376 0.0645
Loa Loa (eye worm) serotonin transporter b 0.0109 0.2134 0.2134
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0112 0.2184 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0035 0.0376 0.0645
Plasmodium vivax amine transporter, putative 0.0019 0 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0024 0.0119 0.0203
Loa Loa (eye worm) hypothetical protein 0.0109 0.2134 0.2134
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0024 0.0119 0.0203
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0024 0.0119 0.0119
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0035 0.0376 0.0645
Echinococcus multilocularis serotonin transporter 0.0109 0.2134 0.366
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0024 0.0119 0.0203
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0119 0.2368 0.2368
Schistosoma mansoni voltage-gated potassium channel 0.013 0.2626 0.4504
Loa Loa (eye worm) hypothetical protein 0.0035 0.0376 0.0376
Echinococcus granulosus hyperpolarization activated cyclic 0.0024 0.0119 0.0203
Treponema pallidum sodium- and chloride- dependent transporter 0.0109 0.2134 0.5
Toxoplasma gondii hypothetical protein 0.0019 0 0.5
Plasmodium falciparum transporter, putative 0.0019 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 1 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0445 1 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0109 0.2134 0.2134
Schistosoma mansoni voltage-gated potassium channel 0.013 0.2626 0.4504
Echinococcus multilocularis hyperpolarization activated cyclic 0.0024 0.0119 0.0203
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0119 0.2368 0.4062
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0024 0.0119 0.0203
Schistosoma mansoni voltage-gated potassium channel 0.0019 0.0006 0.001
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0035 0.0376 0.0645
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 1 0.5
Toxoplasma gondii hypothetical protein 0.0019 0 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0024 0.0119 0.0119
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0119 0.2368 0.4062
Loa Loa (eye worm) hypothetical protein 0.0109 0.2134 0.2134
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.583 0.583
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1998 0.1998
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.583 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0109 0.2134 0.366
Loa Loa (eye worm) norepinephrine transporter 0.0109 0.2134 0.2134
Loa Loa (eye worm) hypothetical protein 0.0445 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 73.33 nM Sigma 2 binding assay was done rat liver membrane,by labelling the binding site with [3H]-DTG (DuPont-NEN) in the presence of [3H]-(+)-pentazocine (100 nM) ChEMBL. 9397171
Ki (binding) = 221.7 nM Binding affinity for dopamine transporter was determined in rat striatal membrane. ChEMBL. 9397171
Ki (binding) = 221.7 nM Binding affinity for dopamine transporter was determined in rat striatal membrane. ChEMBL. 9397171
Ki (binding) = 280.75 nM Sigma-1 binding assay was done in guinea pig membranes by labelling the binding site with [3H]-(+)-pentazocine ChEMBL. 9397171
Ki (binding) = 280.75 nM Sigma-1 binding assay was done in guinea pig membranes by labelling the binding site with [3H]-(+)-pentazocine ChEMBL. 9397171
Ki (binding) = 3400 nM Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles ChEMBL. 9397171
Ki (binding) = 3400 nM Displacement of [3H]vesamicol from VAChT receptor in torpedo electrical organ synaptic vesicle ChEMBL. 18324757
Ki (binding) = 3400 nM Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles ChEMBL. 9397171
Log Ki (binding) = 3.53 Displacement of [3H]vesamicol from VAChT receptor in torpedo electrical organ synaptic vesicle ChEMBL. 18324757

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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