Detailed information for compound 112363

Basic information

Technical information
  • TDR Targets ID: 112363
  • Name: 3-(4-chlorophenyl)-3-propan-2-yloxy-1,2-dioxa spiro[5.6]dodec-4-ene
  • MW: 336.853 | Formula: C19H25ClO3
  • H donors: 0 H acceptors: 0 LogP: 5.39 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC1(OOC2(C=C1)CCCCCC2)c1ccc(cc1)Cl)C
  • InChi: 1S/C19H25ClO3/c1-15(2)21-19(16-7-9-17(20)10-8-16)14-13-18(22-23-19)11-5-3-4-6-12-18/h7-10,13-15H,3-6,11-12H2,1-2H3
  • InChiKey: CZCGLVMOZKAWSU-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(4-chlorophenyl)-3-isopropoxy-1,2-dioxaspiro[5.6]dodec-4-ene

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
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0317632 1 1
Brugia malayi Kringle domain containing protein 0.015706 0.249761 0.249761
Echinococcus granulosus thymidylate synthase 0.0217781 0.533463 0.378149
Brugia malayi Proteasome A-type and B-type family protein 0.0317632 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0317632 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0317632 1 1
Echinococcus granulosus proteasome prosome macropain 0.0317632 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0317632 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0317632 1 0.5
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0317632 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0217781 0.533463 0.533463
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0306584 0.948379 0.948379
Loa Loa (eye worm) thymidylate synthase 0.0217781 0.533463 0.378149
Onchocerca volvulus 0.0217781 0.533463 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0317632 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0306584 0.948379 0.931194
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0317632 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0317632 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0317632 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0317632 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0306584 0.948379 0.931194
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0306584 0.948379 0.931194
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0317632 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0317632 1 1
Brugia malayi thymidylate synthase 0.0217781 0.533463 0.533463
Trypanosoma cruzi hypothetical protein, conserved 0.015706 0.249761 0.249761
Toxoplasma gondii proteasome subunit beta type, putative 0.0317632 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0317632 1 1
Mycobacterium ulcerans proteasome PrcB 0.0317632 1 1
Brugia malayi Protein kinase domain containing protein 0.015706 0.249761 0.249761
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0217781 0.533463 0.378149
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0306584 0.948379 0.931194
Echinococcus multilocularis thymidylate synthase 0.0217781 0.533463 0.378149

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1100 nM In vitro antimalarial activity against Plasmodium falciparum. ChEMBL. 9622557
IC50 (functional) = 1100 nM In vitro antimalarial activity against Plasmodium falciparum. ChEMBL. 9622557

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 9622557

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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