Detailed information for compound 1563244

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.479 | Formula: C20H23N3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Nc1c(C)cc(cc1C)S(=O)(=O)N1C[C@@H](NC1=O)c1ccccc1
  • InChi: 1S/C20H23N3O5S/c1-4-28-20(25)22-18-13(2)10-16(11-14(18)3)29(26,27)23-12-17(21-19(23)24)15-8-6-5-7-9-15/h5-11,17H,4,12H2,1-3H3,(H,21,24)(H,22,25)/t17-/m1/s1
  • InChiKey: HCHYBBCGSQSDRN-QGZVFWFLSA-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
Mycobacterium ulcerans adenosine deaminase 0.0327 1 0.5
Plasmodium falciparum adenosine deaminase 0.0327 1 1
Trypanosoma brucei AMP deaminase, putative 0.0306 0.8676 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0327 1 1
Plasmodium vivax adenosine deaminase, putative 0.0327 1 1
Loa Loa (eye worm) AMP deaminase 0.0306 0.8676 0.8676
Entamoeba histolytica adenosine deaminase, putative 0.0327 1 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0327 1 0.5
Trypanosoma brucei AMP deaminase, putative 0.0306 0.8676 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0327 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0306 0.8676 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0306 0.8676 0.5
Loa Loa (eye worm) hypothetical protein 0.0327 1 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0306 0.8676 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.0327 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0306 0.8676 0.5
Leishmania major adenine aminohydrolase 0.0327 1 1
Echinococcus multilocularis adenosine deaminase 0.0327 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0306 0.8676 0.5
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0306 0.8676 0.5
Trypanosoma brucei AMP deaminase, putative 0.0306 0.8676 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0327 1 0.5
Treponema pallidum adenosine deaminase 0.0327 1 0.5
Schistosoma mansoni adenosine deaminase-related 0.0327 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0327 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0327 1 0.5
Schistosoma mansoni adenosine deaminase 0.0327 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0306 0.8676 0.5
Echinococcus granulosus adenosine deaminase 0.0327 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0306 0.8676 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0327 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Cytotoxicity against human A549 cells by MTT assay ChEMBL. 21983438
IC50 (functional) > 10 uM Cytotoxicity against human HCT116 cells by MTT assay ChEMBL. 21983438
IC50 (functional) > 10 uM Cytotoxicity against human NCI-H460 cells by MTT assay ChEMBL. 21983438

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21983438

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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