Detailed information for compound 953570

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.364 | Formula: C18H21NO3
  • H donors: 2 H acceptors: 1 LogP: 2.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC[C@]1(O)Cc2c([C@@H]1Oc1ccccc1OC)cccc2
  • InChi: 1S/C18H21NO3/c1-19-12-18(20)11-13-7-3-4-8-14(13)17(18)22-16-10-6-5-9-15(16)21-2/h3-10,17,19-20H,11-12H2,1-2H3/t17-,18+/m0/s1
  • InChiKey: QKJSLGBMXQASRH-ZWKOTPCHSA-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 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 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
Brugia malayi Sodium:neurotransmitter symporter family 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
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 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
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
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) norepinephrine 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
Echinococcus granulosus serotonin 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
Loa Loa (eye worm) hypothetical protein 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
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
Onchocerca volvulus 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 cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Latrophilin receptor protein 2 0.0461 0.2363 0.2363
Leishmania major hypothetical protein, conserved 0.0237 0.0644 0.5
Loa Loa (eye worm) hypothetical protein 0.1456 1 1
Loa Loa (eye worm) hypothetical protein 0.0461 0.2363 0.236
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.1068 0.1065
Brugia malayi MH2 domain containing protein 0.0886 0.5624 0.5624
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1456 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0995 0.6465 0.6465
Schistosoma mansoni tar DNA-binding protein 0.0597 0.3406 0.4518
Plasmodium falciparum ataxin-2 like protein, putative 0.0237 0.0644 0.5
Schistosoma mansoni hypothetical protein 0.0995 0.6465 1
Echinococcus multilocularis tar DNA binding protein 0.0597 0.3406 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0597 0.3406 0.3404
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.1068 0.0327
Loa Loa (eye worm) RNA binding protein 0.0597 0.3406 0.3404
Brugia malayi hypothetical protein 0.0237 0.0644 0.0644
Onchocerca volvulus 0.0292 0.1068 1
Brugia malayi glutaminase DH11.1 0.0268 0.0886 0.0886
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.1068 0.1065
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.1068 0.1068
Plasmodium vivax ataxin-2 like protein, putative 0.0237 0.0644 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0237 0.0644 0.5
Schistosoma mansoni tar DNA-binding protein 0.0597 0.3406 0.4518
Schistosoma mansoni hypothetical protein 0.0461 0.2363 0.2647
Loa Loa (eye worm) MH2 domain-containing protein 0.0886 0.5624 0.5623
Loa Loa (eye worm) TAR-binding protein 0.0597 0.3406 0.3404
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.1068 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.1068 0.1065
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0461 0.2363 0.2363
Schistosoma mansoni tar DNA-binding protein 0.0597 0.3406 0.4518
Toxoplasma gondii LsmAD domain-containing protein 0.0237 0.0644 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.1068 0.0327
Loa Loa (eye worm) latrophilin receptor protein 2 0.0461 0.2363 0.236
Echinococcus multilocularis GPCR, family 2 0.0461 0.2363 0.5536
Brugia malayi hypothetical protein 0.0153 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0461 0.2363 0.2647
Schistosoma mansoni tar DNA-binding protein 0.0597 0.3406 0.4518
Loa Loa (eye worm) glutaminase 2 0.0268 0.0886 0.0883
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0461 0.2363 0.5536
Loa Loa (eye worm) hypothetical protein 0.0292 0.1068 0.1065
Echinococcus granulosus tar DNA binding protein 0.0597 0.3406 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0461 0.2363 0.5536
Trypanosoma brucei PAB1-binding protein , putative 0.0237 0.0644 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0597 0.3406 0.3406
Mycobacterium ulcerans glutaminase 0.0268 0.0886 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0237 0.0644 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.1068 0.1065
Loa Loa (eye worm) hypothetical protein 0.0995 0.6465 0.6464
Schistosoma mansoni tar DNA-binding protein 0.0597 0.3406 0.4518
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0461 0.2363 0.5536
Schistosoma mansoni hypothetical protein 0.0461 0.2363 0.2647
Brugia malayi RNA binding protein 0.0597 0.3406 0.3406
Loa Loa (eye worm) hypothetical protein 0.0237 0.0644 0.0641
Loa Loa (eye worm) serotonin transporter b 0.0292 0.1068 0.1065
Loa Loa (eye worm) transcription factor SMAD2 0.0886 0.5624 0.5623
Trichomonas vaginalis glutaminase, putative 0.0268 0.0886 0.5
Schistosoma mansoni hypothetical protein 0.0461 0.2363 0.2647
Brugia malayi TAR-binding protein 0.0597 0.3406 0.3406
Loa Loa (eye worm) glutaminase 0.0268 0.0886 0.0883
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0461 0.2363 0.5536
Echinococcus granulosus GPCR family 2 0.0461 0.2363 0.5536
Plasmodium falciparum ataxin-2 like protein, putative 0.0237 0.0644 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.1456 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to 5HT2b receptor at 500 nM to 2 uM ChEMBL. 18954981
IC50 (binding) = 17 nM Inhibition of norepinephrine uptake at human NET transfected in HEK cells ChEMBL. 18954981
IC50 (ADMET) = 500 nM Inhibition of CYP2D6 ChEMBL. 18954981
IC50 (binding) = 2200 nM Inhibition of serotonin uptake at human SERT transfected in HEK cells ChEMBL. 18954981
IC50 (binding) > 10000 nM Inhibition of dopamine uptake at human DAT transfected in HEK cells ChEMBL. 18954981

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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