Detailed information for compound 206443

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.289 | Formula: C16H18BrNO2S
  • H donors: 0 H acceptors: 1 LogP: 3.2 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1C2CCC3N2C/C(=C\c2ccc(s2)Br)/C1C3
  • InChi: 1S/C16H18BrNO2S/c1-20-16(19)15-12-7-10-2-4-13(15)18(10)8-9(12)6-11-3-5-14(17)21-11/h3,5-6,10,12-13,15H,2,4,7-8H2,1H3/b9-6+
  • InChiKey: AZGJPBSOUXXLFR-RMKNXTFCSA-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
Rattus norvegicus Dopamine transporter Starlite/ChEMBL References
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Rattus norvegicus Norepinephrine transporter 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
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
Onchocerca volvulus 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 Sodium-dependent dopamine 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
Treponema pallidum sodium- and chloride- dependent 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
Loa Loa (eye worm) serotonin transporter b 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 mansoni sodium/chloride dependent 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 dopamine transporter, putative 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 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) solute carrier family 6 member 4 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
Loa Loa (eye worm) 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Norepinephrine transporter   597 aa 551 aa 25.0 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Norepinephrine transporter   597 aa 551 aa 47.4 %
Onchocerca volvulus Transmembrane protein 120 homolog Norepinephrine transporter   597 aa 577 aa 34.0 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
Plasmodium vivax amine transporter, putative Norepinephrine transporter   597 aa 483 aa 21.1 %
Brugia malayi Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 581 aa 34.6 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 579 aa 35.1 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Norepinephrine transporter   597 aa 513 aa 38.4 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Norepinephrine transporter   597 aa 569 aa 24.8 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Norepinephrine transporter   597 aa 545 aa 41.7 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 522 aa 22.0 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.5 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative Norepinephrine transporter   597 aa 579 aa 22.1 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Norepinephrine transporter   597 aa 501 aa 39.7 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Norepinephrine transporter   597 aa 549 aa 41.9 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 529 aa 41.6 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 595 aa 34.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.1044 0.0636 0.0636
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1044 0.0636 1
Entamoeba histolytica hypothetical protein 0.0839 0.0418 0.5629
Trichomonas vaginalis PIKK family atypical protein kinase 0.102 0.0611 0.9608
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.1044 0.0636 1
Loa Loa (eye worm) hypothetical protein 0.0643 0.021 0.3305
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.102 0.0611 0.0611
Trypanosoma cruzi target of rapamycin kinase 3 0.1037 0.0628 0.1943
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.1044 0.0636 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1044 0.0636 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0599 0.0163 0.2572
Trichomonas vaginalis PIKK family atypical protein kinase 0.1037 0.0628 0.9879
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0643 0.021 0.0616
Trypanosoma brucei target of rapamycin kinase 3, putative 0.1037 0.0628 0.9818
Trichomonas vaginalis PIKK family atypical protein kinase 0.1028 0.0618 0.9729
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.1044 0.0636 0.1967
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.1044 0.0636 0.1845
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.102 0.0611 0.9407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0576 0.0139 0.218
Trichomonas vaginalis PIKK family atypical protein kinase 0.1035 0.0626 0.9849
Toxoplasma gondii target of rapamycin (TOR), putative 0.1035 0.0626 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0576 0.0139 0.218
Trichomonas vaginalis PIKK family atypical protein kinase 0.1037 0.0628 0.9879
Trichomonas vaginalis PIKK family atypical protein kinase 0.1028 0.0618 0.9728
Trichomonas vaginalis PIKK family atypical protein kinase 0.1035 0.0626 0.9849
Trichomonas vaginalis PIKK family atypical protein kinase 0.1035 0.0626 0.9849
Trichomonas vaginalis PIKK family atypical protein kinase 0.0839 0.0418 0.6582
Trichomonas vaginalis PIKK family atypical protein kinase 0.102 0.0611 0.9608
Trichomonas vaginalis PIKK family atypical protein kinase 0.1028 0.0618 0.9729
Trichomonas vaginalis PIKK family atypical protein kinase 0.1035 0.0626 0.9849
Echinococcus granulosus serine protein kinase ATM 0.0839 0.0418 0.0418
Trichomonas vaginalis PIKK family atypical protein kinase 0.1035 0.0626 0.9849
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.102 0.0611 0.9407
Loa Loa (eye worm) phosphatidylinositol 3 0.1044 0.0636 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.102 0.0611 0.9608
Trichomonas vaginalis PIKK family atypical protein kinase 0.1037 0.0628 0.9879
Trichomonas vaginalis conserved hypothetical protein 0.0641 0.0208 0.3278
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.102 0.0611 0.1888
Loa Loa (eye worm) hypothetical protein 0.0641 0.0208 0.3278
Trichomonas vaginalis PIKK family atypical protein kinase 0.1044 0.0636 1
Trypanosoma cruzi hypothetical protein, conserved 0.3428 0.3166 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.1044 0.0636 0.1845
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.1044 0.0636 1
Toxoplasma gondii FATC domain-containing protein 0.0839 0.0418 0.5029
Trichomonas vaginalis PIKK family atypical protein kinase 0.102 0.0611 0.9608
Trichomonas vaginalis PIKK family atypical protein kinase 0.0657 0.0226 0.3549
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0839 0.0418 0.6582
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.9867 1 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0839 0.0418 0.6582
Trichomonas vaginalis PIKK family atypical protein kinase 0.102 0.0611 0.9608
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.102 0.0611 0.1888
Leishmania major phosphatidylinositol 3-kinase, putative 0.102 0.0611 0.1771
Trichomonas vaginalis PIKK family atypical protein kinase 0.1029 0.062 0.9759
Leishmania major hypothetical protein, conserved 0.3625 0.3375 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.059 0.0154 0.2421
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.1044 0.0636 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0839 0.0418 0.4823
Trichomonas vaginalis PIKK family atypical protein kinase 0.1044 0.0636 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.1037 0.0628 0.1822
Trichomonas vaginalis PIKK family atypical protein kinase 0.0592 0.0156 0.2451
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.102 0.0611 0.9608
Giardia lamblia GTOR 0.1044 0.0636 0.5
Echinococcus multilocularis serine protein kinase ATM 0.0839 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.0576 0.0139 0.218
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.102 0.0611 0.0611
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.102 0.0611 0.9608
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0576 0.0139 0.0389
Trichomonas vaginalis PIKK family atypical protein kinase 0.059 0.0154 0.2421
Schistosoma mansoni fkbp-rapamycin associated protein 0.0576 0.0139 0.218
Trichomonas vaginalis PIKK family atypical protein kinase 0.1037 0.0628 0.9879
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0576 0.0139 0.0139
Trichomonas vaginalis PIKK family atypical protein kinase 0.1035 0.0626 0.9849
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0576 0.0139 0.0139
Trichomonas vaginalis PIKK family atypical protein kinase 0.1028 0.0618 0.9728
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.1044 0.0636 0.1967
Trichomonas vaginalis PIKK family atypical protein kinase 0.1035 0.0626 0.9849
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0839 0.0418 0.1277
Trichomonas vaginalis PIKK family atypical protein kinase 0.1028 0.0618 0.9728
Trichomonas vaginalis PIKK family atypical protein kinase 0.059 0.0154 0.2421
Trichomonas vaginalis PIKK family atypical protein kinase 0.1028 0.0618 0.9729
Leishmania major phosphatidylinositol 3-related kinase, putative 0.102 0.0611 0.1771
Trichomonas vaginalis PIKK family atypical protein kinase 0.0576 0.0139 0.218
Loa Loa (eye worm) phosphatidylinositol 3 0.102 0.0611 0.9608
Trichomonas vaginalis PIKK family atypical protein kinase 0.1029 0.062 0.9759
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.1044 0.0636 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1037 0.0628 0.9879
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.1044 0.0636 0.0636
Trichomonas vaginalis PIKK family atypical protein kinase 0.1028 0.0618 0.9729

Activities

Activity type Activity value Assay description Source Reference
clogP = 3.44 Calculated partition coefficient (clogP) ChEMBL. 14505672
cLogP (ADMET) = 3.96 CLogP value of the compound was evaluated using http://esc.syrres.com/interkow/kowdemo.htm. ChEMBL. 14505672
Ki (binding) = 20 nM Ability to inhibit reuptake of norepinephrine ([3H]-NE) at norepinephrine transporter of rat parietal/occipital region ChEMBL. 14505672
Ki (binding) = 20 nM Ability to inhibit reuptake of norepinephrine ([3H]-NE) at norepinephrine transporter of rat parietal/occipital region ChEMBL. 14505672
Ki (binding) = 36 nM Ability to inhibit reuptake of serotonin ([3H]-5-HT) at serotonin transporter of rat midbrian ChEMBL. 14505672
Ki (binding) = 36 nM Ability to inhibit reuptake of serotonin ([3H]-5-HT) at serotonin transporter of rat midbrian ChEMBL. 14505672
Ki (binding) = 147 nM Ability to inhibit reuptake of dopamine ([3H]-DA) at dopamine transporter of rat striatum ChEMBL. 14505672
Ki (binding) = 147 nM Ability to inhibit reuptake of dopamine ([3H]-DA) at dopamine transporter of rat striatum ChEMBL. 14505672
Ratio (functional) = 0.14 Inhibition of reuptake of norepinephrine compared to dopamine. ChEMBL. 14505672
Ratio (functional) = 0.24 Inhibition of reuptake of serotonin compared to dopamine. ChEMBL. 14505672
Ratio (functional) = 0.57 Inhibition of reuptake of norepinephrine compared to serotonin. ChEMBL. 14505672

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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