Detailed information for compound 502560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 306.483 | Formula: C20H34O2
  • H donors: 2 H acceptors: 2 LogP: 4.61 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C[C@@]1(C)CCC2[C@@](C1)(O)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O
  • InChi: 1S/C20H34O2/c1-6-18(4)10-7-15-19(5)11-9-16(21)17(2,3)14(19)8-12-20(15,22)13-18/h6,14-16,21-22H,1,7-13H2,2-5H3/t14-,15?,16-,18-,19-,20+/m0/s1
  • InChiKey: UIVFXGICZLHPQO-GYVPZTRESA-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
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0333463 0.860851 0.860851
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0280894 0.719199 1
Loa Loa (eye worm) norepinephrine transporter 0.00691558 0.148652 0.148652
Trichomonas vaginalis conserved hypothetical protein 0.00507889 0.0991606 0.5
Brugia malayi dihydrofolate reductase family protein 0.0385103 1 1
Brugia malayi amidase 0.0110148 0.25911 0.25911
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.00139891 0 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.00507889 0.0991606 0.137876
Chlamydia trachomatis dihydrofolate reductase 0.0385103 1 1
Brugia malayi Dihydrofolate reductase 0.0385103 1 1
Leishmania major pteridine reductase 1 0.0250554 0.637445 0.886326
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.010676 0.249981 0.249981
Mycobacterium tuberculosis Hypothetical protein 0.00507889 0.0991606 0.0991606
Schistosoma mansoni amidase 0.0110148 0.25911 0.25911
Loa Loa (eye worm) hypothetical protein 0.00691558 0.148652 0.148652
Onchocerca volvulus 0.010676 0.249981 1
Mycobacterium ulcerans thymidylate synthase 0.010676 0.249981 0.249981
Loa Loa (eye worm) serotonin transporter b 0.00691558 0.148652 0.148652
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0333463 0.860851 0.860851
Schistosoma mansoni fatty-acid amide hydrolase 0.0110148 0.25911 0.25911
Echinococcus multilocularis serotonin transporter 0.00691558 0.148652 0.148652
Echinococcus granulosus fatty acid amide hydrolase 1 0.0110148 0.25911 0.25911
Echinococcus granulosus dihydrofolate reductase 0.0385103 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.00691558 0.148652 0.148652
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0385103 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.00691558 0.148652 0.148652
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0280894 0.719199 1
Loa Loa (eye worm) hypothetical protein 0.00691558 0.148652 0.148652
Loa Loa (eye worm) thymidylate synthase 0.010676 0.249981 0.249981
Treponema pallidum sodium- and chloride- dependent transporter 0.00691558 0.148652 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.00691558 0.148652 0.148652
Echinococcus multilocularis dihydrofolate reductase 0.0385103 1 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0333463 0.860851 0.860851
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0333463 0.860851 0.860851
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0280894 0.719199 1
Loa Loa (eye worm) hypothetical protein 0.0110148 0.25911 0.25911
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0110148 0.25911 0.25911
Trypanosoma brucei pteridine reductase 1 0.0249526 0.634676 0.882476
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0385103 1 1
Echinococcus granulosus thymidylate synthase 0.010676 0.249981 0.249981
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.010676 0.249981 0.249981
Loa Loa (eye worm) hypothetical protein 0.00691558 0.148652 0.148652
Loa Loa (eye worm) dihydrofolate reductase 0.0385103 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0110148 0.25911 0.25911
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.010676 0.249981 0.249981
Schistosoma mansoni dihydrofolate reductase 0.0385103 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0385103 1 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0333463 0.860851 0.860851
Echinococcus multilocularis thymidylate synthase 0.010676 0.249981 0.249981
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0280894 0.719199 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0110148 0.25911 0.25911
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0280894 0.719199 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.00691558 0.148652 0.148652
Brugia malayi thymidylate synthase 0.010676 0.249981 0.249981
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0280894 0.719199 1
Brugia malayi hypothetical protein 0.00507889 0.0991606 0.0991606
Echinococcus granulosus serotonin transporter 0.00691558 0.148652 0.148652

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7 ug ml-1 Antiparasite activity against Plasmodium falciparum 3D7 after 48 hrs ChEMBL. 17625894
IC50 (functional) = 7 ug ml-1 Antiparasite activity against Plasmodium falciparum 3D7 after 48 hrs ChEMBL. 17625894

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17625894

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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