Detailed information for compound 307380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.61 | Formula: C22H35N5O3S
  • H donors: 1 H acceptors: 3 LogP: 2.58 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=O)NCCc1ccc(cc1)S(=O)(=O)N1CCN(C1=N)C1CCCCC1)N(C)C
  • InChi: 1S/C22H35N5O3S/c1-17(25(2)3)21(28)24-14-13-18-9-11-20(12-10-18)31(29,30)27-16-15-26(22(27)23)19-7-5-4-6-8-19/h9-12,17,19,23H,4-8,13-16H2,1-3H3,(H,24,28)
  • InChiKey: QTZGKGSWZFDSDM-UHFFFAOYSA-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 cation channel family protein 0.0188 0.8608 0.8571
Echinococcus multilocularis ryanodine receptor 44f 0.0088 0.1416 0.1416
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0072 0.026 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0207 1 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0103 0.2549 0.235
Loa Loa (eye worm) hypothetical protein 0.0119 0.3703 0.2664
Loa Loa (eye worm) thioredoxin reductase 0.0207 1 1
Schistosoma mansoni ryanodine receptor related 0.0123 0.3934 0.3772
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0123 0.3934 0.3772
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0072 0.026 0.0099
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0072 0.026 0.026
Treponema pallidum NADH oxidase 0.0072 0.026 0.5
Loa Loa (eye worm) hypothetical protein 0.0117 0.354 0.2475
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0072 0.026 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0072 0.026 0.026
Giardia lamblia NADH oxidase lateral transfer candidate 0.0072 0.026 0.5
Loa Loa (eye worm) glutathione reductase 0.0207 1 1
Trichomonas vaginalis mercuric reductase, putative 0.0072 0.026 0.5
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0072 0.026 0.0099
Plasmodium vivax glutathione reductase, putative 0.0207 1 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0153 0.609 0.5985
Plasmodium vivax thioredoxin reductase, putative 0.0207 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0207 1 1
Brugia malayi Thioredoxin reductase 0.0207 1 1
Loa Loa (eye worm) hypothetical protein 0.01 0.2287 0.1015
Leishmania major trypanothione reductase 0.0207 1 1
Trypanosoma brucei trypanothione reductase 0.0207 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0072 0.026 0.5
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0072 0.026 0.0099
Plasmodium falciparum glutathione reductase 0.0207 1 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0103 0.2549 0.235
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0072 0.026 0.5
Toxoplasma gondii thioredoxin reductase 0.0207 1 1
Plasmodium falciparum thioredoxin reductase 0.0207 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0207 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0207 1 1
Echinococcus granulosus ryanodine receptor 44f 0.0088 0.1416 0.1416
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0072 0.026 0.5
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0072 0.026 0.0099
Schistosoma mansoni inositol 145-trisphosphate receptor 0.01 0.2287 0.2081
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0072 0.026 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0072 0.026 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0072 0.026 0.5

Activities

Activity type Activity value Assay description Source Reference
ED20 (functional) = 0.024 mM kg-1 Hypoglycemic activity by lowering blood glucose in normal rats by 20% after oral administration. ChEMBL. 6864736
ED50 (functional) = 0.062 mM kg-1 Hypoglycemic activity by lowering blood glucose in normal rats by 50% after oral administration. ChEMBL. 6864736

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

1 literature reference was collected for this gene.

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