Detailed information for compound 1068343

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.607 | Formula: C23H36N2O6S
  • H donors: 0 H acceptors: 3 LogP: 1.99 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)C[C@@H]1CC[C@@]2(CC1)OO[C@@]1(O2)C2CC3CC1CC(C2)C3
  • InChi: 1S/C23H36N2O6S/c1-32(27,28)25-8-6-24(7-9-25)21(26)15-16-2-4-22(5-3-16)29-23(31-30-22)19-11-17-10-18(13-19)14-20(23)12-17/h16-20H,2-15H2,1H3/t16-,17?,18?,19?,20?,22+,23-
  • InChiKey: ZTPDBVXHTFESAQ-BMJIAXETSA-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
Brugia malayi ImpB/MucB/SamB family protein 0.0074 0.2609 0.1936
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0834 0.0834
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0834 0.0086
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0045 0.0834 0.0086
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0072 0.2497 0.1885
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0834 0.0086
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0834 0.0086
Trypanosoma brucei unspecified product 0.0045 0.0834 0.0834
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0834 0.0834
Leishmania major DNA polymerase kappa, putative 0.0045 0.0834 0.0086
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0834 0.0834
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0072 0.2497 0.1885
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0834 0.0834
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0072 0.2497 0.1885
Echinococcus multilocularis dna polymerase eta 0.0074 0.2609 0.1936
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0834 0.0834
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0834 0.0834
Trypanosoma brucei phosphoglycerate kinase 0.0072 0.2497 0.2497
Echinococcus granulosus dna polymerase eta 0.0074 0.2609 0.1936
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0834 0.0834
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0834 0.0834
Trypanosoma brucei DNA polymerase IV, putative 0.0045 0.0834 0.0834
Leishmania major DNA polymerase eta, putative 0.0074 0.2609 0.2005
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0834 0.0834
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0834 0.0834
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0072 0.2497 0.1885
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0072 0.2497 0.1885
Loa Loa (eye worm) hypothetical protein 0.0074 0.2609 0.1936
Trypanosoma cruzi DNA polymerase eta, putative 0.0074 0.2609 0.2005
Brugia malayi Phosphoglycerate kinase 0.0072 0.2497 0.1814
Schistosoma mansoni DNA polymerase eta 0.0074 0.2609 0.1936
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0834 0.0834
Trypanosoma brucei DNA polymerase eta, putative 0.0074 0.2609 0.2609
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0834 0.0834
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0072 0.2497 0.1885
Trypanosoma brucei phosphoglycerate kinase, putative 0.0072 0.2497 0.2497
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0834 0.0086

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 40 % Antiplasmodial activity against Plasmodium berghei infected in NMRI mice (Mus musculus) assessed as reduction of parasitaemia level at 10 mg/kg, perorally administered 1 day after post-infection measured after 3 days post-infection ChEMBL. 19924861
IC50 (functional) = 2.1 ng/ml Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 infected in human A+ erythrocytes assessed as [3H]hypoxanthine incorporation by semi-automated micro dilution assay ChEMBL. 19924861

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 19924861

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

No literature references available for this target.

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