Detailed information for compound 1489221

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 285.404 | Formula: C17H19NOS
  • H donors: 0 H acceptors: 1 LogP: 4.01 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1noc(c1)[C@@H]1C2CCC(S2)C[C@H]1c1ccccc1
  • InChi: 1S/C17H19NOS/c1-11-9-15(19-18-11)17-14(12-5-3-2-4-6-12)10-13-7-8-16(17)20-13/h2-6,9,13-14,16-17H,7-8,10H2,1H3/t13?,14-,16?,17+/m0/s1
  • InChiKey: FXYSWUQDXHEYNK-UMAGBFNSSA-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 solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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
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
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
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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis serotonin transporter 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 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
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) serotonin transporter b 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 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
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 4 630 aa 574 aa 31.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi beta-lactamase family protein 0.0036 0.0155 0.0155
Loa Loa (eye worm) hypothetical protein 0.0036 0.0155 0.0155
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0155 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0152 0.3603 0.4064
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0321 0.8641 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0123 0.2749 0.3057
Loa Loa (eye worm) hypothetical protein 0.0182 0.4515 0.4515
Brugia malayi beta-lactamase 0.0036 0.0155 0.0155
Loa Loa (eye worm) prolyl oligopeptidase 0.0367 1 1
Loa Loa (eye worm) hypothetical protein 0.0238 0.6157 0.6157
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0152 0.3603 0.4064
Echinococcus granulosus serotonin transporter 0.0182 0.4515 0.4515
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0123 0.2749 1
Mycobacterium ulcerans hypothetical protein 0.0169 0.4115 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.4515 0.4515
Echinococcus granulosus Dipeptidyl peptidase 9 0.0123 0.2749 0.2749
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0155 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0422 0.0314
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0152 0.3603 0.4064
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0473 0.0473
Mycobacterium tuberculosis Conserved hypothetical protein 0.0169 0.4115 0.6816
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0123 0.2749 0.2749
Echinococcus granulosus survival motor neuron protein 1 0.0238 0.6157 0.6157
Treponema pallidum sodium- and chloride- dependent transporter 0.0182 0.4515 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0182 0.4515 0.4515
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0155 0.0155
Loa Loa (eye worm) beta-lactamase 0.0036 0.0155 0.0155
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0155 0.0155
Onchocerca volvulus 0.0243 0.6305 0.6305
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0123 0.2749 0.3057
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0521 0.0521
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0422 0.0314
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0123 0.2749 0.3057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0473 0.0473
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0182 0.4515 0.4515
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0473 0.0473
Loa Loa (eye worm) hypothetical protein 0.0036 0.0155 0.0155
Trichomonas vaginalis set domain proteins, putative 0.0243 0.6305 1
Plasmodium falciparum transporter, putative 0.0031 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0367 1 1
Toxoplasma gondii hypothetical protein 0.0052 0.0619 0.2253
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0155 0.0155
Brugia malayi hypothetical protein 0.0238 0.6157 0.6157
Loa Loa (eye worm) solute carrier family 6 member 4 0.0182 0.4515 0.4515
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0123 0.2749 0.3057
Toxoplasma gondii ABC1 family protein 0.0036 0.0155 0.0563
Onchocerca volvulus 0.0048 0.0521 0.0521
Loa Loa (eye worm) hypothetical protein 0.0094 0.1884 0.1884
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0123 0.2749 0.3057
Echinococcus multilocularis serotonin transporter 0.0182 0.4515 0.4515
Loa Loa (eye worm) serotonin transporter b 0.0182 0.4515 0.4515
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0155 0.0155
Onchocerca volvulus 0.0036 0.0155 0.0155
Loa Loa (eye worm) norepinephrine transporter 0.0182 0.4515 0.4515
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0473 0.0473
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0367 1 1
Brugia malayi beta-lactamase family protein 0.0036 0.0155 0.0155
Loa Loa (eye worm) hypothetical protein 0.0036 0.0155 0.0155
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0155 0.0155
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0055 0.0716 0.0661
Loa Loa (eye worm) hypothetical protein 0.0036 0.0155 0.0155
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0367 1 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0422 0.0314
Onchocerca volvulus 0.0036 0.0155 0.0155
Plasmodium falciparum amino acid transporter, putative 0.0031 0 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.0521 0.0521
Brugia malayi hypothetical protein 0.0094 0.1884 0.1884
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0473 0.0473
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0473 0.0473
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.5964 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.0521 0.0521
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0367 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0473 0.0473
Loa Loa (eye worm) hypothetical protein 0.0036 0.0155 0.0155
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0155 0.0155
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0045 0.0422 0.0314
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0321 0.8641 1
Onchocerca volvulus 0.0036 0.0155 0.0155
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.5428 0.5428
Echinococcus multilocularis survival motor neuron protein 1 0.0238 0.6157 0.6157
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0031 0 0.5
Brugia malayi Pre-SET motif family protein 0.0213 0.5428 0.5428
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0321 0.8641 1
Onchocerca volvulus 0.0182 0.4515 0.4515
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0473 0.0473
Brugia malayi prolyl oligopeptidase family protein 0.0123 0.2749 0.2749
Loa Loa (eye worm) hypothetical protein 0.0036 0.0155 0.0155
Loa Loa (eye worm) hypothetical protein 0.0182 0.4515 0.4515
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0473 0.0473
Leishmania major mitochondrial DNA polymerase beta 0.0321 0.8641 1
Mycobacterium leprae Probable lipase LipE 0.0036 0.0155 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0123 0.2749 0.2749
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0182 0.4515 0.4515

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 65 nM Displacement of [3H]WIN35428 from human DAT transfected cell membrane ChEMBL. 21146984
IC50 (binding) > 10 uM Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane ChEMBL. 21146984

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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