Detailed information for compound 205590

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.427 | Formula: C21H24N2O3
  • H donors: 0 H acceptors: 2 LogP: 4.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C2CCC1CC(C2)OC(c1cccc(c1)[N+](=O)[O-])c1ccccc1
  • InChi: 1S/C21H24N2O3/c1-22-17-10-11-18(22)14-20(13-17)26-21(15-6-3-2-4-7-15)16-8-5-9-19(12-16)23(24)25/h2-9,12,17-18,20-21H,10-11,13-14H2,1H3
  • InChiKey: VNKSUONYUGXCCC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis BTB:POZ domain containing protein KCTD16 0.0068 0.0066 0.0066
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.1417 0.9521 0.9521
Loa Loa (eye worm) hypothetical protein 0.0448 0.2726 0.2726
Loa Loa (eye worm) Kv4.2 voltage-gated potassium channel 0.0068 0.0066 0.0066
Echinococcus granulosus Potassium voltage gated channel protein Shaw 0.0127 0.0479 0.0479
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0068 0.0066 0.0066
Trypanosoma brucei potassium voltage-gated channel, putative 0.0068 0.0066 1
Trypanosoma brucei potassium voltage-gated channel, putative 0.0068 0.0066 1
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.1417 0.9624
Brugia malayi olfactory channel protein osm-9 0.0059 0.0000000099553 0.0000000099553
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0109 0.0354 0.0354
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0127 0.0479 0.0479
Echinococcus multilocularis potassium voltage gated channel protein 0.0127 0.0479 0.0479
Echinococcus multilocularis potassium voltage gated channel subfamily C 0.0127 0.0479 0.0479
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.0787 0.5348
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0127 0.0479 0.0479
Schistosoma mansoni voltage-gated potassium channel 0.0068 0.0066 0.0066
Loa Loa (eye worm) K+ channel tetramerisation domain-containing protein 0.0068 0.0066 0.0066
Schistosoma mansoni transient receptor potential channel 0.0059 0.0000000099553 0.0000000099553
Echinococcus multilocularis BTB:POZ domain containing protein 0.0068 0.0066 0.0066
Treponema pallidum sodium- and chloride- dependent transporter 0.0109 0.0354 0.5
Trypanosoma cruzi ion transport protein, putative 0.0107 0.0335 1
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.0852 0.5788
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0068 0.0066 0.5
Trypanosoma cruzi potassium voltage-gated channel 0.0068 0.0066 0.1962
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0127 0.0479 0.0479
Loa Loa (eye worm) solute carrier family 6 member 4 0.0109 0.0354 0.0354
Loa Loa (eye worm) K+ channel tetramerisation domain-containing protein 0.0068 0.0066 0.0066
Schistosoma mansoni voltage-gated potassium channel 0.0068 0.0066 0.0066
Schistosoma mansoni potassium channel tetramerization domain-containing 0.0068 0.0066 0.0066
Echinococcus granulosus potassium voltage gated channel protein 0.0127 0.0479 0.0479
Loa Loa (eye worm) hypothetical protein 0.0127 0.0479 0.0479
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.0479 0.0479
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0068 0.0066 0.1962
Echinococcus granulosus BTB:POZ domain containing protein 0.0068 0.0066 0.0066
Brugia malayi hypothetical protein 0.0448 0.2726 0.2726
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.1417 0.9624
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0068 0.0066 0.1962
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.1417 0.9624
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0068 0.0066 0.1962
Onchocerca volvulus 0.0068 0.0066 0.0241
Leishmania major hypothetical protein, conserved 0.0068 0.0066 0.1962
Loa Loa (eye worm) K+ channel tetramerisation domain-containing protein 0.0068 0.0066 0.0066
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0705 0.4533 0.4533
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0261 0.1417 0.1417
Trypanosoma cruzi ion transport protein, putative 0.0107 0.0335 1
Onchocerca volvulus 0.0068 0.0066 0.0241
Brugia malayi NNMT/PNMT/TEMT family protein 0.0705 0.4533 0.4533
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0109 0.0354 0.0354
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0127 0.0479 0.0479
Trypanosoma cruzi potassium voltage-gated channel, putative 0.0068 0.0066 0.1962
Toxoplasma gondii K+ channel tetramerisation domain-containing protein 0.0068 0.0066 1
Loa Loa (eye worm) hypothetical protein 0.012 0.0425 0.0425
Echinococcus multilocularis shaker cognate 0.0127 0.0479 0.0479
Echinococcus granulosus transient receptor potential cation channel 0.0059 0.0000000099553 0.0000000099553
Brugia malayi K+ channel tetramerisation domain containing protein 0.0068 0.0066 0.0066
Echinococcus multilocularis transient receptor potential cation channel 0.0059 0.0000000099553 0.0000000099553
Trypanosoma brucei btb/poz domain containing protein, putative 0.0068 0.0066 1
Loa Loa (eye worm) hypothetical protein 0.0705 0.4533 0.4533
Brugia malayi K+ channel tetramerisation domain containing protein 0.0068 0.0066 0.0066
Onchocerca volvulus 0.0068 0.0066 0.0241
Trypanosoma brucei btb/poz domain containing protein, putative 0.0068 0.0066 1
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.0852 0.5788
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0.0066 0.1962
Schistosoma mansoni voltage-gated potassium channel 0.0068 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.0059 0.0000000099553 0.0000000099553
Plasmodium vivax kelch protein K13, putative 0.0068 0.0066 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.1417 0.9624
Loa Loa (eye worm) hypothetical protein 0.0109 0.0354 0.0354
Echinococcus multilocularis serotonin transporter 0.0109 0.0354 0.0354
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0127 0.0479 0.0479
Schistosoma mansoni sodium/chloride dependent transporter 0.0109 0.0354 0.0354
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0068 0.0066 0.1962
Leishmania major potassium voltage-gated channel, putative 0.0068 0.0066 0.1962
Loa Loa (eye worm) hypothetical protein 0.0705 0.4533 0.4533
Loa Loa (eye worm) potassium channel tetramerisation domain containing 5 0.0068 0.0066 0.0066
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.0787 0.5348
Trichomonas vaginalis set domain proteins, putative 0.0269 0.1472 1
Echinococcus granulosus shaker cognate 0.0127 0.0479 0.0479
Onchocerca volvulus 0.0068 0.0066 0.0241
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0068 0.0066 0.1962
Leishmania major hypothetical protein, conserved 0.0068 0.0066 0.1962
Leishmania major ion transport protein-like protein 0.0107 0.0335 1
Echinococcus multilocularis transient receptor potential cation channel 0.0059 0.0000000099553 0.0000000099553
Schistosoma mansoni calcium-activated potassium channel 0.0295 0.1656 0.1656
Echinococcus granulosus potassium voltage gated channel protein 0.0127 0.0479 0.0479
Loa Loa (eye worm) hypothetical protein 0.0109 0.0354 0.0354
Toxoplasma gondii kelch repeat and K+ channel tetramerisation domain containing protein 0.0068 0.0066 1
Schistosoma mansoni microtubule-associated protein tau 0.0783 0.5081 0.5081
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0261 0.1417 0.1417
Plasmodium falciparum kelch protein K13 0.0068 0.0066 0.5
Loa Loa (eye worm) hypothetical protein 0.0448 0.2726 0.2726
Loa Loa (eye worm) hypothetical protein 0.0109 0.0354 0.0354
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.0787 0.5348
Schistosoma mansoni calcium-activated potassium channel 0.0227 0.1177 0.1177
Echinococcus granulosus potassium voltage gated channel subfamily A 0.1485 1 1
Loa Loa (eye worm) potassium channel tetramerisation domain containing 3 0.0068 0.0066 0.0066
Echinococcus multilocularis transfer RNA-Gly 0.0127 0.0479 0.0479
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.1417 0.9624
Echinococcus granulosus serotonin transporter 0.0109 0.0354 0.0354
Echinococcus multilocularis transient receptor potential cation channel 0.0059 0.0000000099553 0.0000000099553
Echinococcus granulosus voltage gated potassium channel 0.0127 0.0479 0.0479
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.0787 0.5348
Echinococcus granulosus potassium voltage gated channel protein 0.1485 1 1
Onchocerca volvulus 0.0269 0.1472 0.5401
Loa Loa (eye worm) hypothetical protein 0.0107 0.0339 0.0339
Brugia malayi Pre-SET motif family protein 0.0236 0.1243 0.1243
Schistosoma mansoni voltage-gated potassium channel 0.1485 1 1
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0127 0.0479 0.0479
Echinococcus multilocularis microtubule associated protein 2 0.0783 0.5081 0.5081
Schistosoma mansoni voltage-gated potassium channel 0.1485 1 1
Brugia malayi K+ channel tetramerisation domain containing protein 0.0068 0.0066 0.0066
Echinococcus granulosus transient receptor potential cation channel 0.0059 0.0000000099553 0.0000000099553
Echinococcus granulosus microtubule associated protein 2 0.0783 0.5081 0.5081
Loa Loa (eye worm) hypothetical protein 0.0068 0.0066 0.0066
Trypanosoma cruzi btb/poz domain containing protein, putative 0.0068 0.0066 0.1962
Schistosoma mansoni edp1-related 0.0068 0.0066 0.0066
Onchocerca volvulus 0.0448 0.2726 1
Trypanosoma brucei btb/poz domain containing protein, putative 0.0068 0.0066 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0000000099553 0.0000000099553
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.0479 0.0479
Loa Loa (eye worm) norepinephrine transporter 0.0109 0.0354 0.0354
Brugia malayi K+ channel tetramerisation domain containing protein 0.0068 0.0066 0.0066
Trypanosoma brucei BTB/POZ domain/Regulator of chromosome condensation (RCC1) repeat, putative 0.0068 0.0066 1
Onchocerca volvulus 0.0068 0.0066 0.0241
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0236 0.1243 0.1243
Brugia malayi mKIAA0176 protein 0.0068 0.0066 0.0066
Loa Loa (eye worm) serotonin transporter b 0.0109 0.0354 0.0354
Brugia malayi Voltage-gated potassium channel, Shal-family (KCND, Kv4-like) alpha-subunit. C. elegans shl-1 ortholog 0.0068 0.0066 0.0066
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.1417 0.9624
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.0787 0.5348
Onchocerca volvulus 0.0109 0.0354 0.13
Loa Loa (eye worm) hypothetical protein 0.0068 0.0066 0.0066
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.0479 0.0479
Onchocerca volvulus Glucosylceramidase homolog 0.0171 0.0787 0.2889
Schistosoma mansoni hypothetical protein 0.0295 0.1656 0.1656
Loa Loa (eye worm) hypothetical protein 0.0059 0.0000000099553 0.0000000099553
Echinococcus multilocularis small conductance calcium activated potassium 0.0295 0.1656 0.1656
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.0479 0.0479
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.0479 0.0479
Schistosoma mansoni transient receptor potential channel 0.0059 0.0000000099553 0.0000000099553
Echinococcus multilocularis potassium voltage gated channel protein 0.1485 1 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0127 0.0479 0.0479
Echinococcus granulosus small conductance calcium activated potassium 0.0295 0.1656 0.1656
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.0787 0.5348
Plasmodium vivax K+ channel tetramerisation domain containing protein 0.0068 0.0066 0.5
Loa Loa (eye worm) hypothetical protein 0.0295 0.1656 0.1656
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.0787 0.5348
Loa Loa (eye worm) voltage-gated potassium channel 0.0127 0.0479 0.0479
Loa Loa (eye worm) hypothetical protein 0.1485 1 1
Echinococcus granulosus BTB:POZ domain containing protein KCTD16 0.0068 0.0066 0.0066
Leishmania major hypothetical protein, conserved 0.0068 0.0066 0.1962
Loa Loa (eye worm) hypothetical protein 0.0068 0.0066 0.0066
Echinococcus granulosus transient receptor potential cation channel 0.0059 0.0000000099553 0.0000000099553
Schistosoma mansoni voltage-gated potassium channel 0.0127 0.0479 0.0479
Trypanosoma brucei btb/poz domain containing protein, putative 0.0068 0.0066 1
Echinococcus multilocularis voltage gated potassium channel 0.0127 0.0479 0.0479
Echinococcus granulosus potassium voltage gated channel subfamily C 0.0127 0.0479 0.0479
Schistosoma mansoni vesicular amine transporter 0.0127 0.0479 0.0479

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 795 nM Inhibition of [3H]-dopamine uptake in rat caudate putamen tissue. ChEMBL. 10479283
Ki (binding) = 187 nM Displacement of [3H]-WIN- 35,428 binding to the dopamine transporter in rat caudate putamen tissue. ChEMBL. 10479283

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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