Detailed information for compound 141234

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 294.343 | Formula: C16H22O5
  • H donors: 0 H acceptors: 1 LogP: 2.56 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CCC2[C@@]34C1CC[C@@](OO3)(O[C@H]4OC(=O)C12CC1)C
  • InChi: 1S/C16H22O5/c1-9-3-4-11-15(7-8-15)12(17)18-13-16(11)10(9)5-6-14(2,19-13)20-21-16/h9-11,13H,3-8H2,1-2H3/t9-,10?,11?,13-,14-,16-/m1/s1
  • InChiKey: UTJQVEFLKLNCOH-AIZKMHLASA-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
Toxoplasma gondii DNA-directed RNA polymerase II RPB1 0.00638249 0.278233 0.234905
Chlamydia trachomatis DNA-directed RNA polymerase subunit beta' 0.00638249 0.278233 0.5
Echinococcus multilocularis DNA directed RNA polymerase III subunit RPC1 0.00638249 0.278233 0.302918
Echinococcus multilocularis DNA directed RNA polymerase I subunit RPA1 0.0177427 0.918507 1
Echinococcus multilocularis DNA directed RNA polymerase II subunit 0.00638249 0.278233 0.302918
Trypanosoma brucei DNA-directed RNA polymerase II subunit RPB1 0.00638249 0.278233 0.257116
Trypanosoma cruzi DNA-directed rna polymerase I largest subunit, putative 0.0177427 0.918507 1
Trichomonas vaginalis DNA-directed RNA polymerase I largest subunit, putative 0.00638249 0.278233 0.302918
Schistosoma mansoni DNA-directed RNA polymerase II largest subunit 0.00638249 0.278233 0.22879
Loa Loa (eye worm) hypothetical protein 0.0191886 1 1
Trypanosoma brucei RNA polymerase IIA largest subunit 0.00638249 0.278233 0.257116
Trypanosoma brucei DNA-directed RNA polymerase III largest subunit, putative 0.00393181 0.140109 0.0968564
Plasmodium falciparum DNA-directed RNA polymerase III subunit RPC1, putative 0.00638249 0.278233 0.22879
Trypanosoma brucei DNA-directed RNA polymerase I largest subunit 0.0177427 0.918507 1
Entamoeba histolytica DNA-directed RNA polymerase I largest subunit, putative 0.0191886 1 1
Plasmodium falciparum RNA polymerase I 0.0191886 1 1
Brugia malayi RNA polymerase Rpb1, domain 2 family protein 0.0191886 1 1
Plasmodium vivax DNA-directed RNA polymerase I 190 kDa polypeptide, putative 0.0191886 1 1
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta' 0.00638249 0.278233 0.5
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA' CHAIN) RPOC (TRANSCRIPTASE BETA' CHAIN) (RNA POLYMERASE BETA' SUBUNIT). 0.00638249 0.278233 0.5
Leishmania major DNA-directed rna polymerase I largest subunit, putative 0.0177427 0.918507 1
Echinococcus granulosus DNA directed RNA polymerase I subunit RPA1 0.0177427 0.918507 1
Trypanosoma brucei DNA-directed rna polymerase I largest subunit, putative 0.0177427 0.918507 1
Plasmodium falciparum DNA-directed RNA polymerase II subunit RPB1 0.00638249 0.278233 0.22879
Trichomonas vaginalis RNA polymerase A, putative 0.0177427 0.918507 1
Trichomonas vaginalis DNA-directed RNA polymerase I largest subunit, putative 0.00638249 0.278233 0.302918
Toxoplasma gondii DNA-directed RNA polymerase I RPA1 0.0191886 1 1
Trypanosoma brucei DNA-directed RNA polymerase III subunit C1 0.00638249 0.278233 0.257116
Trichomonas vaginalis DNA-directed RNA polymerase, putative 0.00258339 0.0641103 0.0697984
Giardia lamblia RNA polymerase AI large subunit 0.0191886 1 1
Schistosoma mansoni RNA polymerase Rpb1 0.00638249 0.278233 0.22879
Treponema pallidum DNA-directed RNA polymerase subunit beta' 0.00638249 0.278233 0.5
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.00638249 0.278233 0.5
Schistosoma mansoni DNA-directed RNA polymerase I 0.0191886 1 1
Toxoplasma gondii DNA-directed RNA polymerase III RPC1 0.00638249 0.278233 0.234905

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8.6 ng ml-1 In vitro antimalarial activity against Plasmodium falciparum W-2 (Indochina clone) ChEMBL. 8355254
IC50 (functional) = 8.6 ng ml-1 In vitro antimalarial activity against Plasmodium falciparum W-2 (Indochina clone) ChEMBL. 8355254
IC50 (functional) = 10 ng ml-1 In vitro antimalarial activity against Plasmodium falciparum D-6 (Sierra Leone clone) ChEMBL. 8355254
IC50 (functional) = 10 ng ml-1 In vitro antimalarial activity against Plasmodium falciparum D-6 (Sierra Leone clone) ChEMBL. 8355254
IC50 (functional) = 5.2 nM ml-1 In vitro antimalarial activity against Plasmodium falciparum D-6 (Sierra Leone clone) relative to the activity of artemisinin ChEMBL. 8355254
IC50 (functional) = 5.2 nM ml-1 In vitro antimalarial activity against Plasmodium falciparum D-6 (Sierra Leone clone) relative to the activity of artemisinin ChEMBL. 8355254
IC50 (functional) = 8.6 nM ml-1 In vitro antimalarial activity against Plasmodium falciparum W-2 (Indochina clone) relative to the activity of artemisinin ChEMBL. 8355254
IC50 (functional) = 8.6 nM ml-1 In vitro antimalarial activity against Plasmodium falciparum W-2 (Indochina clone) relative to the activity of artemisinin ChEMBL. 8355254

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 8355254

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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