Detailed information for compound 1466525

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.54 | Formula: C20H29N5O4S
  • H donors: 5 H acceptors: 5 LogP: 1.37 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(c1ccc(cc1N)c1csc(n1)NC(=O)CCCCCCC(=O)NO)C
  • InChi: 1S/C20H29N5O4S/c1-25(10-11-26)17-9-8-14(12-15(17)21)16-13-30-20(22-16)23-18(27)6-4-2-3-5-7-19(28)24-29/h8-9,12-13,26,29H,2-7,10-11,21H2,1H3,(H,24,28)(H,22,23,27)
  • InChiKey: ZEWWAMKZGPYNMI-UHFFFAOYSA-N  


Substructure search Similarity search

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 ribonuclease H1 0.00426982 0 0.5
Brugia malayi RNase H family protein 0.0112 0.0069 0.5
Treponema pallidum ribonuclease H (rnhA) 0.00435178 0.0227422 0.5
Echinococcus multilocularis ribonuclease H1 0.00426982 0 0.5
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.00435178 0.0227422 0.5
Trypanosoma brucei RNA helicase, putative 0.416 1 1
Echinococcus granulosus ribonuclease H1 0.0085 0.0003 0.5
Schistosoma mansoni phosphoglucomutase 0.00426982 0 0.5
Trypanosoma brucei ribonuclease H1 0.00787388 1 0.5
Toxoplasma gondii ribonuclease HI protein 0.00435178 0.0227422 0.5
Leishmania major ribonuclease H1, putative 0.0086 0.0005 0.5
Trichomonas vaginalis ribonuclease H1, putative 0.00435178 0.0227422 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0112 0.0069 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.00787388 1 0.5
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0086 0.0005 0.5
Schistosoma mansoni phosphoglucomutase 0.00426982 0 0.5
Brugia malayi RNase H family protein 0.00787388 1 0.5
Leishmania major ribonuclease H1, putative 0.00435178 0.0227422 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.00787388 1 0.5
Giardia lamblia Ribonuclease H 0.0086 0.0005 0.5
Trichomonas vaginalis ribonuclease H1, putative 0.0086 0.0005 0.5
Echinococcus multilocularis ribonuclease H1 0.0085 0.0003 0.5
Trypanosoma brucei ribonuclease H1 0.0112 0.0069 0.0069
Giardia lamblia Ribonuclease H 0.00435178 0.0227422 0.5
Treponema pallidum ribonuclease H (rnhA) 0.0086 0.0005 0.5
Toxoplasma gondii ribonuclease HI protein 0.0086 0.0005 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0112 0.0069 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.8 nM Antimalarial activity against drug-resistant Plasmodium falciparum D6 infected in Aotus lemurinus lemurinus monkey ChEMBL. 18644969
IC50 (functional) = 0.81 nM Antimalarial activity against Plasmodium falciparum infected in mouse RAW264.7 cells ChEMBL. 18644969
IC50 (functional) = 0.9 nM Antimalarial activity against drug-resistant Plasmodium falciparum TM90C2A ChEMBL. 18644969
IC50 (functional) = 1 nM Antimalarial activity against drug-resistant Plasmodium falciparum W2 ChEMBL. 18644969
IC50 (functional) = 1 nM Antimalarial activity against drug-resistant Plasmodium falciparum TM91C235 ChEMBL. 18644969
LD50 (ADMET) = 540 nM Cytotoxicity against mouse RAW264.7 cells by MTT assay ChEMBL. 18644969

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18644969

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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