Detailed information for compound 1732315

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.81 | Formula: C18H20ClNO2
  • H donors: 1 H acceptors: 0 LogP: 3.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCC1
  • InChi: 1S/C18H20ClNO2/c1-21-17-11-15(19)7-8-16(17)22-18(14-9-10-20-12-14)13-5-3-2-4-6-13/h2-8,11,14,18,20H,9-10,12H2,1H3/t14-,18-/m0/s1
  • InChiKey: GIKANUDLIOICAL-KSSFIOAISA-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 3 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma mansoni sodium/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
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
Onchocerca volvulus 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) solute carrier family 6 member 4 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
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
Treponema pallidum sodium- and chloride- dependent transporter 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
Schistosoma japonicum Sodium-dependent noradrenaline 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
Echinococcus multilocularis serotonin transporter 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
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 3 620 aa 579 aa 33.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1501 0.9843 0.9841
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.177 0.1644
Schistosoma mansoni immunophilin 0.1524 1 1
Loa Loa (eye worm) hypothetical protein 0.1298 0.8488 0.8601
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0207 0.1199 0.1082
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0207 0.1199 0.1079
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.177 0.066
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0207 0.1199 0.1079
Loa Loa (eye worm) hypothetical protein 0.0292 0.177 0.167
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1501 0.9843 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0207 0.1199 0.5
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0207 0.1199 0.1064
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0207 0.1199 0.1079
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0207 0.1199 0.1082
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1501 0.9843 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1501 0.9843 0.9976
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0207 0.1199 0.1218
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0207 0.1199 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1318 0.8621 0.8599
Loa Loa (eye worm) serotonin transporter b 0.0292 0.177 0.167
Onchocerca volvulus 0.005 0.0151 0.0851
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1501 0.9843 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1524 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0207 0.1199 0.1082
Echinococcus multilocularis fk506 binding protein 0.1501 0.9843 0.9841
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.177 0.167
Onchocerca volvulus 0.0207 0.1199 0.6775
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.023 0.1356 0.1223
Echinococcus granulosus serotonin transporter 0.0292 0.177 0.1644
Onchocerca volvulus 0.005 0.0151 0.0851
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.177 0.167
Trichomonas vaginalis fk506-binding protein, putative 0.1501 0.9843 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0207 0.1199 1
Schistosoma mansoni immunophilin 0.1524 1 1
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0207 0.1199 0.1218
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1504 0.9867 1
Onchocerca volvulus 0.021 0.1223 0.6909
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0207 0.1199 0.1082
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0207 0.1199 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.1501 0.9843 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1501 0.9843 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0207 0.1199 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1501 0.9843 1
Trichomonas vaginalis immunophilin, putative 0.1501 0.9843 1
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0207 0.1199 0.1218
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1501 0.9843 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1501 0.9843 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1501 0.9843 1
Schistosoma mansoni immunophilin 0.1318 0.8621 0.8599
Onchocerca volvulus 0.005 0.0151 0.0851
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.177 0.1666
Echinococcus granulosus FK506 binding protein 2 0.0207 0.1199 0.1064
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1501 0.9843 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0207 0.1199 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.1199 0.1082
Schistosoma mansoni hypothetical protein 0.0207 0.1199 0.1064
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.177 0.1644
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1501 0.9843 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1501 0.9843 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1524 1 1
Onchocerca volvulus 0.0292 0.177 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1318 0.8621 0.8599
Loa Loa (eye worm) hypothetical protein 0.0292 0.177 0.167
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1501 0.9843 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1501 0.9843 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1501 0.9843 1
Echinococcus multilocularis serotonin transporter 0.0292 0.177 0.1644
Echinococcus multilocularis 0.0207 0.1199 0.1064
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0207 0.1199 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0207 0.1199 0.1082
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0207 0.1199 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0207 0.1199 1
Schistosoma mansoni fk506 binding protein 0.0207 0.1199 0.1064
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1501 0.9843 0.9841
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1524 1 1
Leishmania major fk506-binding protein 1-like protein 0.1501 0.9843 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.177 0.167
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1501 0.9843 1
Loa Loa (eye worm) FKBP5 protein 0.1501 0.9843 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 6.5 Inhibition of human recombinant CYP2D6 by luminescence assay ChEMBL. 23347683
IC50 (binding) = 8.9 Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake ChEMBL. 23347683
IC50 (binding) = 9.3 Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake ChEMBL. 23347683
Ki (binding) = 6.4 Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane ChEMBL. 23347683

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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