Detailed information for compound 148900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.485 | Formula: C28H23F3N2O9
  • H donors: 6 H acceptors: 8 LogP: 4.49 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: Oc1ccc(cc1)C(=O)NC1CCCC1OC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1NC(=O)C(F)(F)F
  • InChi: 1S/C28H23F3N2O9/c29-28(30,31)27(41)33-17-4-1-5-18(35)22(17)24(38)23-19(36)11-14(12-20(23)37)26(40)42-21-6-2-3-16(21)32-25(39)13-7-9-15(34)10-8-13/h1,4-5,7-12,16,21,34-37H,2-3,6H2,(H,32,39)(H,33,41)
  • InChiKey: ILEACBRDEQKZPX-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
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0157 0.2129 0.8172
Echinococcus granulosus adenosine deaminase 0.0179 0.2605 0.2605
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0058 0.007 0.033
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.2129 0.2129
Onchocerca volvulus Adenosine deaminase homolog 0.0179 0.2605 0.2605
Trypanosoma brucei Aminopeptidase M1, putative 0.0157 0.2129 1
Plasmodium falciparum AMP deaminase, putative 0.0058 0.007 0.027
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0157 0.2129 0.2129
Schistosoma mansoni adenosine deaminase-related 0.0179 0.2605 1
Entamoeba histolytica adenosine deaminase, putative 0.0179 0.2605 1
Brugia malayi Adenosine/AMP deaminase family protein 0.0179 0.2605 0.2605
Loa Loa (eye worm) hypothetical protein 0.0179 0.2605 0.2945
Echinococcus multilocularis aminopeptidase N 0.0532 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.138 0.1561
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.2129 0.2129
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0102 0.0975 0.4578
Echinococcus granulosus AMP deaminase 2 0.0058 0.007 0.007
Entamoeba histolytica aminopeptidase, putative 0.0157 0.2129 0.8122
Trypanosoma cruzi AMP deaminase, putative 0.0058 0.007 0.033
Mycobacterium ulcerans adenosine deaminase 0.0179 0.2605 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0157 0.2129 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0179 0.2605 0.5
Trypanosoma brucei AMP deaminase, putative 0.0058 0.007 0.033
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0179 0.2605 0.5
Loa Loa (eye worm) AMP deaminase 0.0058 0.007 0.0079
Loa Loa (eye worm) hypothetical protein 0.0058 0.007 0.0079
Mycobacterium ulcerans aminopeptidase N PepN 0.0157 0.2129 0.8172
Echinococcus multilocularis adenosine deaminase 0.0179 0.2605 0.2605
Trypanosoma cruzi aminopeptidase, putative 0.0157 0.2129 1
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0058 0.007 0.027
Trichomonas vaginalis adenosine deaminase, putative 0.0179 0.2605 1
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0058 0.007 0.033
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0179 0.2605 1
Onchocerca volvulus 0.0058 0.007 0.007
Brugia malayi adenosine monophosphate deaminase 0.0058 0.007 0.007
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0157 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.2129 0.2129
Schistosoma mansoni AMP deaminase 0.0058 0.007 0.027
Loa Loa (eye worm) hypothetical protein 0.0102 0.0975 0.1102
Trypanosoma cruzi AMP deaminase, putative 0.0058 0.007 0.033
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.0375 0.6717 0.7593
Loa Loa (eye worm) hypothetical protein 0.0121 0.138 0.1561
Onchocerca volvulus 0.0532 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0179 0.2605 1
Trypanosoma cruzi AMP deaminase, putative 0.0058 0.007 0.033
Loa Loa (eye worm) aminopeptidase N 0.0157 0.2129 0.2407
Echinococcus multilocularis AMP deaminase 2 0.0058 0.007 0.007
Trypanosoma brucei AMP deaminase, putative 0.0058 0.007 0.033
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0157 0.2129 0.2129
Trypanosoma cruzi Aminopeptidase M1, putative 0.0157 0.2129 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.138 0.1561
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0157 0.2129 0.2129
Onchocerca volvulus 0.0157 0.2129 0.2129
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0179 0.2605 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.234 0.2645
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0157 0.2129 0.8172
Trypanosoma cruzi AMP deaminase 2, putative 0.0058 0.007 0.033
Trypanosoma brucei AMP deaminase, putative 0.0058 0.007 0.033
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0058 0.007 0.027
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0157 0.2129 0.2129
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0157 0.2129 0.8172
Leishmania major AMP deaminase, putative 0.0058 0.007 0.027
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0058 0.007 0.033
Echinococcus granulosus aminopeptidase N 0.0532 1 1
Plasmodium vivax adenosine deaminase, putative 0.0179 0.2605 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.2531 0.2862
Plasmodium vivax adenosine/AMP deaminase, putative 0.0058 0.007 0.027
Loa Loa (eye worm) hypothetical protein 0.0167 0.234 0.2645
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0157 0.2129 0.8172
Brugia malayi hypothetical protein 0.0157 0.2129 0.2129
Loa Loa (eye worm) peptidase family M1 containing protein 0.043 0.7871 0.8898
Leishmania major adenine aminohydrolase 0.0179 0.2605 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0975 0.1102
Loa Loa (eye worm) hypothetical protein 0.0477 0.8846 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0157 0.2129 0.2129
Treponema pallidum adenosine deaminase 0.0179 0.2605 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0157 0.2129 1
Brugia malayi Peptidase family M1 containing protein 0.0157 0.2129 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0157 0.2129 0.2129
Entamoeba histolytica adenosine deaminase, putative 0.0179 0.2605 1
Onchocerca volvulus AMP deaminase 2 homolog 0.0058 0.007 0.007
Schistosoma mansoni adenosine deaminase 0.0179 0.2605 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.234 0.2645
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0157 0.2129 0.8172
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0058 0.007 0.027
Trypanosoma cruzi AMP deaminase, putative 0.0058 0.007 0.033
Onchocerca volvulus 0.0167 0.234 0.234
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0102 0.0975 0.0975
Trypanosoma cruzi AMP deaminase, putative 0.0058 0.007 0.033
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0102 0.0975 0.3741
Loa Loa (eye worm) hypothetical protein 0.0121 0.138 0.1561
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0157 0.2129 0.8172
Toxoplasma gondii AMP deaminase 0.0058 0.007 0.027
Plasmodium falciparum adenosine deaminase 0.0179 0.2605 1
Leishmania major hypothetical protein, conserved 0.0058 0.007 0.027
Loa Loa (eye worm) hypothetical protein 0.018 0.2611 0.2951

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 uM Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha ChEMBL. 12036372
IC50 (binding) > 50 uM Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2 ChEMBL. 12036372
IC50 (binding) > 50 uM Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha ChEMBL. 12036372
IC50 (binding) > 50 uM Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2 ChEMBL. 12036372

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

1 literature reference was collected for this gene.

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