Detailed information for compound 1983916

Basic information

Technical information
  • TDR Targets ID: 1983916
  • Name: 4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin -5-yl-3,4-dihydro-1H-isoquinoline
  • MW: 357.471 | Formula: C22H19N3S
  • H donors: 0 H acceptors: 2 LogP: 4.21 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1Cc2cc(ccc2C(C1)c1cc2c(s1)cccc2)c1cncnc1
  • InChi: 1S/C22H19N3S/c1-25-12-17-8-15(18-10-23-14-24-11-18)6-7-19(17)20(13-25)22-9-16-4-2-3-5-21(16)26-22/h2-11,14,20H,12-13H2,1H3
  • InChiKey: HAQQTPCJCLWUMT-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(benzothiophen-2-yl)-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
  • 4-(2-benzothiophenyl)-2-methyl-7-(5-pyrimidinyl)-3,4-dihydro-1H-isoquinoline

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL No references
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL No references
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni sodium/chloride dependent 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 japonicum Sodium-dependent dopamine transporter, putative 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
Loa Loa (eye worm) norepinephrine transporter 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
Loa Loa (eye worm) solute carrier family 6 member 4 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
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 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
Treponema pallidum sodium- and chloride- dependent 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 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) 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
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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 4 630 aa 574 aa 31.5 %
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 3 620 aa 579 aa 33.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis serotonin transporter 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0192 0.5409 0.5409
Schistosoma mansoni tubulin subunit beta 0.0192 0.5409 0.5409
Schistosoma mansoni tubulin subunit beta 0.0192 0.5409 0.5409
Leishmania major beta tubulin 0.0192 0.5409 1
Schistosoma mansoni tubulin subunit beta 0.0192 0.5409 0.5409
Trypanosoma brucei beta tubulin 0.0192 0.5409 1
Loa Loa (eye worm) BEN-1 protein 0.0192 0.5409 0.5409
Trichomonas vaginalis tubulin epsilon chain, putative 0.0192 0.5409 1
Giardia lamblia Beta tubulin 0.0192 0.5409 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0192 0.5409 0.5409
Toxoplasma gondii beta-tubulin, putative 0.0192 0.5409 1
Trichomonas vaginalis tubulin, putative 0.0192 0.5409 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0192 0.5409 0.5409
Plasmodium falciparum tubulin beta chain 0.0192 0.5409 1
Toxoplasma gondii beta tubulin 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Toxoplasma gondii beta-1 tubulin, putative 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Trypanosoma brucei beta tubulin 0.0192 0.5409 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0192 0.5409 1
Brugia malayi beta-tubulin, identical 0.0192 0.5409 0.5409
Trichomonas vaginalis tubulin alpha chain, putative 0.0192 0.5409 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0192 0.5409 0.5409
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 1 0.5
Loa Loa (eye worm) BEN-1 protein 0.0192 0.5409 0.5409
Trichomonas vaginalis tubulin beta chain, putative 0.0192 0.5409 1
Loa Loa (eye worm) serotonin transporter b 0.0292 1 1
Leishmania major beta tubulin 0.0192 0.5409 1
Brugia malayi Tubulin beta-1 chain 0.0192 0.5409 0.5409
Echinococcus multilocularis Tubulin beta 2C chain 0.0192 0.5409 0.5409
Echinococcus granulosus Tubulin beta 2C chain 0.0192 0.5409 0.5409
Giardia lamblia Beta tubulin 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Echinococcus granulosus Tubulin beta 2C chain 0.0192 0.5409 0.5409
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 1 1
Leishmania major beta tubulin 0.0192 0.5409 1
Echinococcus granulosus tubulin subunit beta 0.0192 0.5409 0.5409
Loa Loa (eye worm) norepinephrine transporter 0.0292 1 1
Trypanosoma brucei beta tubulin 0.0192 0.5409 1
Echinococcus granulosus beta tubulin 0.0192 0.5409 0.5409
Echinococcus granulosus serotonin transporter 0.0292 1 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0192 0.5409 0.5409
Echinococcus granulosus Tubulin beta 2C chain 0.0192 0.5409 0.5409
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 1 1
Giardia lamblia Beta tubulin 0.0192 0.5409 1
Entamoeba histolytica tubulin family protein 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Entamoeba histolytica tubulin family protein 0.0192 0.5409 1
Echinococcus multilocularis tubulin subunit beta 0.0192 0.5409 0.5409
Trypanosoma brucei beta tubulin 0.0192 0.5409 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Schistosoma mansoni tubulin subunit beta 0.0192 0.5409 0.5409
Onchocerca volvulus 0.0292 1 0.5
Echinococcus multilocularis beta tubulin 0.0192 0.5409 0.5409
Trypanosoma cruzi beta tubulin, putative 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0192 0.5409 0.5409
Leishmania major beta tubulin 0.0192 0.5409 1
Echinococcus granulosus Tubulin beta 2C chain 0.0192 0.5409 0.5409
Schistosoma mansoni tubulin subunit beta 0.0192 0.5409 0.5409
Loa Loa (eye worm) beta-tubulin 0.0192 0.5409 0.5409
Echinococcus multilocularis beta tubulin 0.0192 0.5409 0.5409
Echinococcus granulosus tubulin beta 4A class IVa 0.0192 0.5409 0.5409
Leishmania major beta tubulin 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Leishmania major beta tubulin 0.0192 0.5409 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0192 0.5409 0.5409
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0192 0.5409 0.5409
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0192 0.5409 0.5409
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 1 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0192 0.5409 0.5409
Leishmania major beta tubulin 0.0192 0.5409 1
Loa Loa (eye worm) tubulin beta chain 0.0192 0.5409 0.5409
Leishmania major beta tubulin 0.0192 0.5409 1
Echinococcus multilocularis tubulin beta 1 chain 0.0192 0.5409 0.5409
Echinococcus granulosus beta tubulin 0.0192 0.5409 0.5409
Plasmodium vivax tubulin beta chain, putative 0.0192 0.5409 1
Schistosoma mansoni tubulin subunit beta 0.0192 0.5409 0.5409

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 33 nM Binding Assay BINDINGDB. No reference
Ki (binding) = 39 nM Binding Assay BINDINGDB. No reference
Ki (binding) = 73 nM Binding Assay BINDINGDB. No reference
Ki (binding) = 93 nM BindingDB_Patents: Binding Assay. In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added. ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.