Detailed information for compound 1894786

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.377 | Formula: C18H21N3O4
  • H donors: 1 H acceptors: 2 LogP: 3.43 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)c1cccc(c1)OCCCCCOc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C18H21N3O4/c19-18(20)14-5-4-6-17(13-14)25-12-3-1-2-11-24-16-9-7-15(8-10-16)21(22)23/h4-10,13H,1-3,11-12H2,(H3,19,20)
  • InChiKey: XUQGGXFSVXUKHK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Acrosin Starlite/ChEMBL References

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 cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.9421 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.6045 0.6416
Trypanosoma brucei antigen, putative 0.0062 0.1451 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.1451 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0062 0.1451 1
Plasmodium vivax calpain, putative 0.0062 0.1451 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0171 1 1
Loa Loa (eye worm) calpain family protein 1 0.0164 0.9421 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0062 0.1451 1
Trypanosoma brucei calpain-like protein, putative 0.0062 0.1451 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0164 0.9421 0.9322
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0062 0.1451 1
Echinococcus multilocularis calpain family protein 1, d 0.0121 0.6045 0.5373
Trypanosoma brucei calpain-like protein, putative 0.0062 0.1451 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.1451 1
Onchocerca volvulus 0.0102 0.4593 0.5
Brugia malayi calpain family protein 1 0.0164 0.9421 1
Entamoeba histolytica protein kinase, putative 0.0043 0 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.1451 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0171 1 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.1451 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.1451 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0062 0.1451 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0171 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.1451 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0171 1 1
Loa Loa (eye worm) calpain family protein 1 0.0121 0.6045 0.6416
Loa Loa (eye worm) hypothetical protein 0.0145 0.7969 0.846
Loa Loa (eye worm) calpain 0.0062 0.1451 0.154
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.4593 0.4876
Echinococcus multilocularis calpain A 0.0171 1 1
Entamoeba histolytica calpain large subunit domain III containing protein 0.0043 0 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0062 0.1451 1
Brugia malayi calpain family protein 1 0.0164 0.9421 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0062 0.1451 1
Brugia malayi calpain 7 0.0062 0.1451 0.154
Trypanosoma brucei calpain-like protein, putative 0.0062 0.1451 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.1451 1
Trypanosoma brucei calpain-like protein, putative 0.0062 0.1451 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.68 uM Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis ChEMBL. 722718

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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