Detailed information for compound 1643163

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.639 | Formula: C22H37N7O4S
  • H donors: 5 H acceptors: 5 LogP: -0.1 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N)Cc1cnc[nH]1)NC(=O)[C@@H](CC(C)C)N
  • InChi: 1S/C22H37N7O4S/c1-13(2)9-15(23)20(31)27-16(6-8-34-3)22(33)29-7-4-5-18(29)21(32)28-17(19(24)30)10-14-11-25-12-26-14/h11-13,15-18H,4-10,23H2,1-3H3,(H2,24,30)(H,25,26)(H,27,31)(H,28,32)/t15-,16-,17-,18-/m1/s1
  • InChiKey: OBXYIZJFWJRMKD-BRSBDYLESA-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
Schistosoma mansoni P2X receptor subunit 0.0957 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0957 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0018 0.0105 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0028 0.0206 1
Echinococcus multilocularis ras-related protein rab-5 0.0028 0.0206 0.0206
Loa Loa (eye worm) MH2 domain-containing protein 0.0085 0.0814 0.1069
Schistosoma mansoni hypothetical protein 0.0028 0.0206 0.0206
Echinococcus multilocularis neuropeptide s receptor 0.0331 0.3399 0.3399
Schistosoma mansoni hypothetical protein 0.0121 0.1192 0.1192
Loa Loa (eye worm) hypothetical protein 0.0028 0.0206 0.0153
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0652 0.6786 0.6786
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0647 0.674 0.674
Onchocerca volvulus Mitochondrial Rho GTPase homolog 0.0028 0.0206 0.5
Plasmodium falciparum ras-related protein Rab-5A 0.0028 0.0206 1
Brugia malayi RAB, member of RAS oncogene family-like 5 0.0028 0.0206 0.0252
Schistosoma mansoni P2X receptor subunit 0.0957 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0206 0.0153
Plasmodium vivax ras-related protein Rab-5A, putative 0.0028 0.0206 1
Trichomonas vaginalis hypothetical protein 0.0028 0.0206 0.5
Leishmania major hypothetical protein, conserved 0.0028 0.0206 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0206 0.0153
Onchocerca volvulus 0.0028 0.0206 0.5
Schistosoma mansoni P2X receptor subunit 0.0957 1 1
Brugia malayi MH2 domain containing protein 0.0085 0.0814 0.1159
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0647 0.674 1
Echinococcus multilocularis p2X purinoceptor 4 0.0957 1 1
Echinococcus multilocularis geminin 0.0121 0.1192 0.1192
Brugia malayi Protein kinase domain containing protein 0.0647 0.674 1
Trypanosoma cruzi Rab-like 5, small G protein 0.0028 0.0206 1
Schistosoma mansoni P2X receptor subunit 0.0957 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0028 0.0206 1
Echinococcus multilocularis GTP binding protein Parf 0.0028 0.0206 0.0206
Echinococcus multilocularis neuropeptide receptor A26 0.0331 0.3399 0.3399
Entamoeba histolytica hypothetical protein 0.0028 0.0206 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0957 1 1
Brugia malayi hypothetical protein 0.0028 0.0206 0.0252
Echinococcus granulosus GTP binding protein Parf 0.0028 0.0206 0.0206
Trypanosoma brucei Rab-like 5, small G protein 0.0028 0.0206 1
Trichomonas vaginalis GTP binding protein rare7l, putative 0.0028 0.0206 0.5
Entamoeba histolytica hypothetical protein 0.0028 0.0206 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0085 0.0814 0.1069
Brugia malayi Ras-related protein ypt4 0.0028 0.0206 0.0252
Echinococcus granulosus neuropeptide receptor A26 0.0331 0.3399 0.3399
Schistosoma mansoni hypothetical protein 0.0121 0.1192 0.1192
Echinococcus granulosus geminin 0.0121 0.1192 0.1192
Echinococcus granulosus rab protein 3 0.0028 0.0206 0.0206
Brugia malayi hypothetical protein 0.0018 0.0105 0.01
Echinococcus multilocularis rab protein 3 0.0028 0.0206 0.0206
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0206 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0028 0.0206 1
Echinococcus granulosus p2X purinoceptor 4 0.0957 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0957 1 1
Echinococcus granulosus neuropeptide s receptor 0.0331 0.3399 0.3399
Leishmania major hypothetical protein, conserved 0.0028 0.0206 1

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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