Detailed information for compound 1669836

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.984 | Formula: C21H27ClN4S
  • H donors: 3 H acceptors: 0 LogP: 5.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN[C@@H]1CC[C@H](CC1)c1c[nH]c2c1cc(cc2)NC(=N)c1cccs1.Cl
  • InChi: 1S/C21H26N4S.ClH/c1-2-23-15-7-5-14(6-8-15)18-13-24-19-10-9-16(12-17(18)19)25-21(22)20-4-3-11-26-20;/h3-4,9-15,23-24H,2,5-8H2,1H3,(H2,22,25);1H/t14-,15-;
  • InChiKey: IKMZLQWBQYJRNA-ZGTDKVADSA-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 nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
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
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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 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
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
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
Loa Loa (eye worm) solute carrier family 6 member 4 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
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 ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.3527 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0109 0.787 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.003 0.0994 0.1235
Loa Loa (eye worm) flavodoxin family protein 0.0023 0.0375 0.035
Brugia malayi hypothetical protein 0.0028 0.0866 0.0866
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.0375 0.5
Plasmodium vivax hypothetical protein, conserved 0.0023 0.0375 0.0997
Loa Loa (eye worm) FAD binding domain-containing protein 0.0037 0.1574 0.1553
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0023 0.0375 0.0997
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0026 0.0026
Brugia malayi flavodoxin family protein 0.0023 0.0375 0.0375
Brugia malayi FAD binding domain containing protein 0.0059 0.3527 0.3527
Leishmania major cytochrome P450 reductase, putative 0.0052 0.2947 0.8159
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.3527 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.787 0.7864
Chlamydia trachomatis sulfite reductase 0.0037 0.1574 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0109 0.787 0.787
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0026 0.0026
Echinococcus granulosus methionine synthase reductase 0.0037 0.1574 0.1974
Giardia lamblia Nitric oxide synthase, inducible 0.0052 0.2947 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0059 0.3527 1
Loa Loa (eye worm) transcription factor SMAD2 0.0134 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0059 0.3527 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0866 0.0843
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.0955 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0059 0.3527 1
Giardia lamblia Hypothetical protein 0.0052 0.2947 0.5
Leishmania major p450 reductase, putative 0.0059 0.3527 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0059 0.3527 0.4464
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0019 0.0026 0.0026
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0866 0.1559
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0023 0.0375 0.0997
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0037 0.1574 0.1974
Echinococcus multilocularis serotonin transporter 0.0109 0.787 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0059 0.3527 0.4464
Trypanosoma cruzi p450 reductase, putative 0.0059 0.3527 1
Trichomonas vaginalis sulfite reductase, putative 0.0059 0.3527 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0866 0.2401
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0059 0.3527 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.787 0.7864
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0059 0.3527 1
Echinococcus granulosus serotonin transporter 0.0109 0.787 1
Brugia malayi hypothetical protein 0.0019 0.0026 0.0026
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0059 0.3527 1
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0866 0.2401
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 1 1
Loa Loa (eye worm) serotonin transporter b 0.0109 0.787 0.7864
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0866 0.9045
Schistosoma mansoni diflavin oxidoreductase 0.0029 0.0955 0.1185
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.0375 0.5
Brugia malayi FAD binding domain containing protein 0.0037 0.1574 0.1574
Onchocerca volvulus 0.0109 0.787 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0052 0.2947 0.8159
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0059 0.3527 0.4464
Loa Loa (eye worm) FAD binding domain-containing protein 0.0059 0.3527 0.3511
Loa Loa (eye worm) solute carrier family 6 member 4 0.0109 0.787 0.7864
Leishmania major hypothetical protein, conserved 0.0028 0.0866 0.1559
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.0375 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0866 0.1559
Brugia malayi flavodoxin family protein 0.0059 0.3527 0.3527
Schistosoma mansoni sodium/chloride dependent transporter 0.0109 0.787 1
Loa Loa (eye worm) norepinephrine transporter 0.0109 0.787 0.7864
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.0375 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0026 0.0026
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.0375 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0059 0.3527 1
Plasmodium vivax flavodoxin domain containing protein 0.0052 0.2947 0.8342
Loa Loa (eye worm) hypothetical protein 0.0109 0.787 0.7864
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.3527 1
Schistosoma mansoni cytochrome P450 reductase 0.0059 0.3527 0.4464
Treponema pallidum sodium- and chloride- dependent transporter 0.0109 0.787 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0059 0.3527 0.4464
Loa Loa (eye worm) hypothetical protein 0.0059 0.3527 0.3511
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0866 0.2401
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0866 0.1559
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.0955 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.3527 1
Echinococcus multilocularis methionine synthase reductase 0.0037 0.1574 0.1974

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.8 uM Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting ChEMBL. 22420844
IC50 (binding) = 7.52 uM Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting ChEMBL. 22420844
IC50 (binding) = 155 uM Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting ChEMBL. 22420844
IC50 (binding) = 216 uM Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting ChEMBL. 22420844

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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