Detailed information for compound 48400

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 270.369 | Formula: C17H22N2O
  • H donors: 2 H acceptors: 1 LogP: 3.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1cccc(c1)NC/C=C/C#CC(C)(C)C
  • InChi: 1S/C17H22N2O/c1-14(20)19-16-10-8-9-15(13-16)18-12-7-5-6-11-17(2,3)4/h5,7-10,13,18H,12H2,1-4H3,(H,19,20)/b7-5+
  • InChiKey: MCLSZLNYWHANEP-FNORWQNLSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Candida albicans hypothetical protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of 3 chitin synthase genes in C. albicans Get druggable targets OG5_129261 All targets in OG5_129261
Candida albicans one of 3 chitin synthase genes in C. albicans Get druggable targets OG5_129261 All targets in OG5_129261
Candida albicans one of 3 chitin synthase genes in C. albicans Get druggable targets OG5_129261 All targets in OG5_129261
Candida albicans one of 3 chitin synthase genes in C. albicans Get druggable targets OG5_129261 All targets in OG5_129261
Candida albicans hypothetical protein Get druggable targets OG5_129261 All targets in OG5_129261
Candida albicans one of 3 chitin synthase genes in C. albicans Get druggable targets OG5_129261 All targets in OG5_129261

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
Onchocerca volvulus 0.0264 0.5 0.5
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0264 0.5 0.5
Giardia lamblia Cytidine deaminase 0.0264 0.5 0.5
Echinococcus multilocularis cytidine deaminase 0.0264 0.5 0.5
Entamoeba histolytica cytidine deaminase, putative 0.0264 0.5 0.5
Trichomonas vaginalis cytidine deaminase, putative 0.0264 0.5 0.5
Trypanosoma cruzi cytidine deaminase-like protein 0.0264 0.5 0.5
Echinococcus granulosus cytidine deaminase 0.0264 0.5 0.5
Trypanosoma brucei cytidine deaminase 0.0264 0.5 0.5
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0264 0.5 0.5
Onchocerca volvulus 0.0264 0.5 0.5
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0264 0.5 0.5
Mycobacterium ulcerans cytidine deaminase 0.0264 0.5 0.5
Leishmania major cytidine deaminase-like protein 0.0264 0.5 0.5
Trichomonas vaginalis cytidine deaminase, putative 0.0264 0.5 0.5
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0264 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM Inhibitory of Candida albicans chitin synthase 1 ChEMBL. 10888332
IC50 (binding) = 1 uM Inhibitory of Candida albicans chitin synthase 1 ChEMBL. 10888332

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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