Detailed information for compound 990572

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.613 | Formula: C22H29N3O5S2
  • H donors: 3 H acceptors: 5 LogP: 4.03 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCC(CC1)NC(=O)NS(=O)(=O)c1ccc(cc1)CCNS(=O)(=O)c1ccccc1
  • InChi: 1S/C22H29N3O5S2/c1-17-7-11-19(12-8-17)24-22(26)25-32(29,30)21-13-9-18(10-14-21)15-16-23-31(27,28)20-5-3-2-4-6-20/h2-6,9-10,13-14,17,19,23H,7-8,11-12,15-16H2,1H3,(H2,24,25,26)
  • InChiKey: BXKVRVBLONITHD-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
Loa Loa (eye worm) hypothetical protein 0.0134 0.2854 0.2528
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0063 0.0672 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.7675 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.2971 0.3871
Toxoplasma gondii hypothetical protein 0.0047 0.0185 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0063 0.0672 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0134 0.2854 0.3718
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0134 0.2854 0.2528
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0368 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0134 0.2854 0.2528
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0063 0.0672 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.7675 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 0.7675 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0071 0.0922 0.0508
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0368 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0063 0.0672 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0275 0.0358
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0071 0.0922 0.0508
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0368 1 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0368 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0292 0.7675 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.2971 0.3871
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0134 0.2854 0.2528
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.2971 0.0243
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.3448 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0134 0.2854 0.2528
Mycobacterium ulcerans hypothetical protein 0.0154 0.3448 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0134 0.2854 0.3718
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0134 0.2854 0.3718

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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