Detailed information for compound 990018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 263.316 | Formula: C12H13N3O2S
  • H donors: 2 H acceptors: 2 LogP: 1.68 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCC(=O)Nc1[nH]nc(c1)c1ccc(cc1)OC
  • InChi: 1S/C12H13N3O2S/c1-17-9-4-2-8(3-5-9)10-6-11(15-14-10)13-12(16)7-18/h2-6,18H,7H2,1H3,(H2,13,14,15,16)
  • InChiKey: RQLVAEMTQGYHQN-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
Trypanosoma brucei calpain-like protein, putative 0.0021 0.0939 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0057 0.6473 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0939 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.5158 0.5158
Echinococcus multilocularis calpain family protein 1, d 0.004 0.3912 0.5373
Entamoeba histolytica calpain large subunit domain III containing protein 0.0014 0 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0021 0.0939 1
Echinococcus granulosus calpain A 0.0057 0.6473 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0021 0.0939 1
Brugia malayi calpain 7 0.0021 0.0939 0.0939
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0939 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0021 0.0939 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0939 1
Echinococcus multilocularis calpain A 0.0057 0.6473 1
Loa Loa (eye worm) calpain family protein 1 0.004 0.3912 0.3912
Trypanosoma brucei calpain-like protein, putative 0.0021 0.0939 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0057 0.6473 1
Loa Loa (eye worm) calpain 0.0021 0.0939 0.0939
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0057 0.6473 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0057 0.6473 1
Plasmodium vivax calpain, putative 0.0021 0.0939 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.6098 0.9322
Loa Loa (eye worm) calpain family protein 1 0.0055 0.6098 0.6098
Loa Loa (eye worm) POT family protein 0.008 1 1
Trypanosoma brucei calpain-like protein, putative 0.0021 0.0939 1
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0939 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0021 0.0939 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0939 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0939 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0939 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0021 0.0939 1
Entamoeba histolytica protein kinase, putative 0.0014 0 0.5
Brugia malayi calpain family protein 1 0.0055 0.6098 0.6098
Loa Loa (eye worm) hypothetical protein 0.004 0.3912 0.3912
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0021 0.0939 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.6098 0.6098
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0021 0.0939 1
Trypanosoma brucei antigen, putative 0.0021 0.0939 1
Trypanosoma brucei calpain-like protein, putative 0.0021 0.0939 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.2973 0.2973
Onchocerca volvulus 0.0034 0.2973 0.5
Brugia malayi calpain family protein 1 0.0055 0.6098 0.6098
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0021 0.0939 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 74.5 uM Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD ChEMBL. 19329331

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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