Detailed information for compound 169747

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 266.376 | Formula: C16H26O3
  • H donors: 0 H acceptors: 0 LogP: 3.35 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CC[C@H]2[C@]34[C@H]1CC[C@](OO3)(C[C@H]4OC[C@@H]2C)C
  • InChi: 1S/C16H26O3/c1-10-4-5-12-11(2)9-17-14-8-15(3)7-6-13(10)16(12,14)19-18-15/h10-14H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15+,16-/m1/s1
  • InChiKey: FRRNPFHMNCDZAZ-IZNMMPHHSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0712 0.0803 0.0803
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4914 0.6343 1
Schistosoma mansoni isoleucine--tRNA ligase 0.0113 0.0014 0.0014
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.7689 1 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0712 0.0803 0.0803
Schistosoma mansoni isoleucine--tRNA ligase 0.0113 0.0014 0.0014
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0528 0.0561 0.0864
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0113 0.0014 0.5
Brugia malayi Dihydrofolate reductase 0.7689 1 1
Chlamydia trachomatis dihydrofolate reductase 0.7689 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0712 0.0803 0.0803
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0113 0.0014 0.0022
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.111 0.1328 0.0813
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4914 0.6343 1
Echinococcus granulosus thymidylate synthase 0.111 0.1328 0.1328
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0712 0.0803 0.0803
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4914 0.6343 1
Brugia malayi thymidylate synthase 0.111 0.1328 0.1328
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.111 0.1328 0.1328
Giardia lamblia Isoleucyl-tRNA synthetase 0.0113 0.0014 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.111 0.1328 0.1316
Mycobacterium ulcerans thymidylate synthase 0.111 0.1328 0.1316
Brugia malayi hypothetical protein 0.0528 0.0561 0.0561
Echinococcus multilocularis dihydrofolate reductase 0.7689 1 1
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0113 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0712 0.0803 0.0803
Leishmania major dihydrofolate reductase-thymidylate synthase 0.4914 0.6343 1
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0113 0.0014 0.0014
Schistosoma mansoni dihydrofolate reductase 0.7689 1 1
Echinococcus multilocularis thymidylate synthase 0.111 0.1328 0.1328
Loa Loa (eye worm) dihydrofolate reductase 0.7689 1 1
Loa Loa (eye worm) hypothetical protein 0.0712 0.0803 0.0803
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0712 0.0803 0.0803
Onchocerca volvulus 0.111 0.1328 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4914 0.6343 1
Echinococcus granulosus dihydrofolate reductase 0.7689 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4914 0.6343 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.7689 1 1
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0113 0.0014 0.0014
Trichomonas vaginalis conserved hypothetical protein 0.0528 0.0561 1
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0113 0.0014 0.0014
Loa Loa (eye worm) thymidylate synthase 0.111 0.1328 0.1328
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.7689 1 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0014 0.0014
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0113 0.0014 0.5
Treponema pallidum isoleucyl-tRNA synthetase 0.0113 0.0014 0.5
Brugia malayi isoleucyl-tRNA synthetase 0.0113 0.0014 0.0014

Activities

Activity type Activity value Assay description Source Reference
Log RA (functional) = -0.24 Antimalarial activity of the compound was determined against chloroquine-resistant, mefloquine-sensitive Plasmodium falciparum W-2 clone ChEMBL. 11784134

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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