Detailed information for compound 1653855

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.363 | Formula: C16H12FN5OS
  • H donors: 3 H acceptors: 3 LogP: 3.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(NC(=O)c1ccc(cc1)F)NNc1ncnc2c1cccc2
  • InChi: 1S/C16H12FN5OS/c17-11-7-5-10(6-8-11)15(23)20-16(24)22-21-14-12-3-1-2-4-13(12)18-9-19-14/h1-9H,(H,18,19,21)(H2,20,22,23,24)
  • InChiKey: SMYYUDVMMOFPNZ-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 cruzi Aph-1 protein, putative 0.2114 0.3774 1
Echinococcus granulosus gamma secretase subunit aph 1 0.5426 1 1
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0206 0.0186 0.0186
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.5426 1 1
Echinococcus granulosus presenilin 0.0322 0.0404 0.0404
Toxoplasma gondii hypothetical protein 0.0113 0.0011 0.5
Brugia malayi Presenilin family protein 0.0322 0.0404 0.0404
Echinococcus granulosus presenilin enhancer 2 0.0206 0.0186 0.0186
Entamoeba histolytica presenilin 1 peptidase, putative 0.0322 0.0404 0.5
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0322 0.0404 0.5
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0322 0.0404 0.0404
Brugia malayi Presenilin spe-4 0.0113 0.0011 0.0011
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0322 0.0404 1
Echinococcus multilocularis presenilin enhancer 2 0.0206 0.0186 0.0186
Brugia malayi Presenilin spe-4 0.0113 0.0011 0.0011
Brugia malayi Presenilin spe-4 0.0113 0.0011 0.0011
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0322 0.0404 1
Echinococcus multilocularis presenilin 0.0322 0.0404 0.0404
Trypanosoma cruzi Aph-1 protein, putative 0.2114 0.3774 1
Brugia malayi hypothetical protein 0.0113 0.0011 0.0011
Trypanosoma brucei Aph-1 protein, putative 0.2114 0.3774 1
Brugia malayi gamma-secretase subunit pen-2 0.0206 0.0186 0.0186
Loa Loa (eye worm) presenilin spe-4 0.0113 0.0011 0.0011
Brugia malayi hypothetical protein 0.0113 0.0011 0.0011
Brugia malayi hypothetical protein 0.0113 0.0011 0.0011
Brugia malayi Presenilin-like protein At2g29900 0.0113 0.0011 0.0011
Schistosoma mansoni gamma-secretase subunit aph-1 0.5426 1 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.5426 1 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0322 0.0404 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.87 uM Cytotoxicity against human KB cells after 72 hrs by MTT assay ChEMBL. 22749192

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22749192

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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