Detailed information for compound 431759

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.769 | Formula: C35H50O4
  • H donors: 0 H acceptors: 3 LogP: 8.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=CC[C@H]1C[C@]2(CC=C(C)C)C3=C(C(=O)[C@]([C@]1(C)CCC=C(C)C)(C2=O)C(=O)C(C)C)C=CC(O3)(C)C)C
  • InChi: 1S/C35H50O4/c1-22(2)13-12-18-33(11)26(15-14-23(3)4)21-34(20-16-24(5)6)30-27(17-19-32(9,10)39-30)29(37)35(33,31(34)38)28(36)25(7)8/h13-14,16-17,19,25-26H,12,15,18,20-21H2,1-11H3/t26-,33+,34+,35-/m0/s1
  • InChiKey: FSQFBVMRHUNWAT-ASSHYCDZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 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
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
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 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
Echinococcus granulosus 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
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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
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
Loa Loa (eye worm) norepinephrine transporter 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
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0043 0.1361 0.1361
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0072 0.9816 0.9816
Loa Loa (eye worm) hypothetical protein 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0072 0.9816 0.9816
Loa Loa (eye worm) hypothetical protein 0.0072 0.9816 0.9816
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0072 0.9816 0.9816
Loa Loa (eye worm) norepinephrine transporter 0.0073 1 1
Schistosoma mansoni nuclear hormone receptor 0.0072 0.9816 0.9816
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0043 0.1361 0.1361
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0072 0.9816 0.9816
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0072 0.9816 0.9816
Brugia malayi photoreceptor-specific nuclear receptor 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0072 0.9816 0.9816
Schistosoma mansoni retinoic acid receptor RXR 0.0072 0.9816 0.9816
Echinococcus granulosus ecdysone induced protein 78C 0.0072 0.9816 0.9816
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0072 0.9816 0.9816
Schistosoma mansoni thyroid hormone receptor 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0072 0.9816 0.9816
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0072 0.9816 0.9816
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0072 0.9816 0.9816
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0072 0.9816 0.9816
Loa Loa (eye worm) hypothetical protein 0.0072 0.9816 0.9816
Echinococcus granulosus FTZ F1 alpha 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0072 0.9816 0.9816
Schistosoma mansoni steroid hormone receptor ad4bp 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0072 0.9816 0.9816
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0072 0.9816 0.9816
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0072 0.9816 0.9816
Onchocerca volvulus 0.0073 1 1
Echinococcus multilocularis serotonin transporter 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.9816 0.9816
Brugia malayi steroid hormone receptor 0.0072 0.9816 0.9816
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0072 0.9816 0.9816
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0072 0.9816 0.9816
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0072 0.9816 0.9816
Brugia malayi Steroid receptor seven-up type 2 0.0072 0.9816 0.9816
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0072 0.9816 0.9816
Loa Loa (eye worm) hypothetical protein 0.0072 0.9816 0.9816
Echinococcus multilocularis thyroid hormone receptor alpha 0.0072 0.9816 0.9816
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0043 0.1361 0.1361
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0072 0.9816 0.9816
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0072 0.9816 0.9816
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0072 0.9816 0.9816
Brugia malayi nuclear receptor NHR-88 0.0072 0.9816 0.9816
Loa Loa (eye worm) steroid hormone receptor 0.0072 0.9816 0.9816
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0072 0.9816 0.9816
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0072 0.9816 0.9816
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 1 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0072 0.9816 0.9816
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0072 0.9816 0.9816
Echinococcus granulosus TNFR CD27 30 40 95 cysteine rich region 0.0043 0.1361 0.1361
Brugia malayi nuclear hormone receptor 0.0072 0.9816 0.9816
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0072 0.9816 0.9816
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Schistosoma mansoni tumor necrosis factor receptor related 0.0043 0.1361 0.1361
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0072 0.9816 0.9816
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0072 0.9816 0.9816
Schistosoma mansoni thyroid hormone receptor 0.0072 0.9816 0.9816
Brugia malayi ecdysteroid receptor 0.0072 0.9816 0.9816
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0072 0.9816 0.9816
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0072 0.9816 0.9816
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0072 0.9816 0.9816
Loa Loa (eye worm) hypothetical protein 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0072 0.9816 0.9816
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0072 0.9816 0.9816
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0072 0.9816 0.9816
Schistosoma mansoni RAR-like nuclear receptor 0.0072 0.9816 0.9816
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Echinococcus granulosus serotonin transporter 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor-like 1 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0072 0.9816 0.9816
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0072 0.9816 0.9816
Loa Loa (eye worm) hypothetical protein 0.0072 0.9816 0.9816
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0072 0.9816 0.9816
Loa Loa (eye worm) serotonin transporter b 0.0073 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0072 0.9816 0.9816
Schistosoma mansoni coup transcription factor 0.0072 0.9816 0.9816

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) 0 Cytotoxicity against rat L6 cells after 72 hrs ChEMBL. 17234416
IC50 (binding) > 10 ug ml-1 Inhibition of [3H]5HT reuptake at serotonin transporter in rat brain synaptosomes ChEMBL. 11975475
IC50 (functional) = 8.6 uM Antiplasmodial activity against Plasmodium falciparum K1 in human red blood cells after 48 hrs ChEMBL. 17234416
IC50 (functional) = 8.6 uM Antiplasmodial activity against Plasmodium falciparum K1 in human red blood cells after 48 hrs ChEMBL. 17234416

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17234416

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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