Detailed information for compound 1768119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.68 | Formula: C27H29N5O4S2
  • H donors: 0 H acceptors: 4 LogP: 4.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OC)CN(Cn1sc2c(c1=O)c(C)cc(n2)C)Cn1sc2c(c1=O)c(C)cc(n2)C
  • InChi: 1S/C27H29N5O4S2/c1-15-9-17(3)28-24-22(15)26(33)31(37-24)13-30(12-19-7-8-20(35-5)21(11-19)36-6)14-32-27(34)23-16(2)10-18(4)29-25(23)38-32/h7-11H,12-14H2,1-6H3
  • InChiKey: HGXCQVBAIKGGAL-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
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Loa Loa (eye worm) hypothetical protein 0.2971 0.8647 0.8647
Echinococcus multilocularis Protein kinase C, brain isozyme 0.1583 0.4122 1
Loa Loa (eye worm) hypothetical protein 0.3263 0.9601 0.9601
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0415 0.0311 0.0753
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0415 0.0311 0.0311
Brugia malayi protein kinase C II. 0.0735 0.1353 0.4188
Echinococcus granulosus RNA directed DNA polymerase 0.0849 0.1725 0.4186
Schistosoma mansoni serine/threonine protein kinase 0.1583 0.4122 1
Echinococcus granulosus NDR protein kinase 0.0415 0.0311 0.0753
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0415 0.0311 0.0311
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Brugia malayi Protein kinase c protein 2 0.1178 0.2801 1
Entamoeba histolytica protein kinase, putative 0.0415 0.0311 0.5
Loa Loa (eye worm) hypothetical protein 0.0849 0.1725 0.1725
Echinococcus multilocularis protein kinase c iota type 0.0708 0.1265 0.307
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0415 0.0311 0.0753
Trypanosoma brucei rac serine-threonine kinase, putative 0.0415 0.0311 0.5
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Echinococcus multilocularis protein kinase c epsilon type 0.0735 0.1353 0.3284
Entamoeba histolytica protein kinase, putative 0.0415 0.0311 0.5
Echinococcus granulosus protein kinase c iota type 0.0708 0.1265 0.307
Echinococcus granulosus protein kinase c epsilon type 0.0735 0.1353 0.3284
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0415 0.0311 0.0311
Echinococcus multilocularis serine:threonine protein kinase N2 0.0415 0.0311 0.0753
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Loa Loa (eye worm) hypothetical protein 0.2971 0.8647 0.8647
Echinococcus granulosus Protein kinase C brain isozyme 0.1583 0.4122 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0415 0.0311 0.0753
Schistosoma mansoni serine/threonine kinase 0.0415 0.0311 0.0753
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0735 0.1353 0.1353
Echinococcus multilocularis serine:threonine protein kinase N2 0.0415 0.0311 0.0753
Loa Loa (eye worm) AGC/NDR protein kinase 0.0415 0.0311 0.0311
Schistosoma mansoni serine/threonine protein kinase 0.0735 0.1353 0.3284
Loa Loa (eye worm) hypothetical protein 0.2971 0.8647 0.8647
Echinococcus multilocularis RNA directed DNA polymerase 0.0849 0.1725 0.4186
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Schistosoma mansoni serine/threonine protein kinase 0.1583 0.4122 1
Echinococcus multilocularis serine threonine protein kinase 0.1291 0.3167 0.7684
Schistosoma mansoni serine/threonine protein kinase 0.0415 0.0311 0.0753
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0849 0.1725 0.4186
Echinococcus granulosus serine:threonine protein kinase N2 0.0415 0.0311 0.0753
Loa Loa (eye worm) AGC/AKT protein kinase 0.0415 0.0311 0.0311
Echinococcus granulosus protein kinase C gamma type 0.1291 0.3167 0.7684
Loa Loa (eye worm) AGC/PKN protein kinase 0.0415 0.0311 0.0311
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0415 0.0311 0.0753
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Entamoeba histolytica protein kinase, putative 0.0415 0.0311 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0415 0.0311 0.0753
Loa Loa (eye worm) hypothetical protein 0.1141 0.268 0.268
Schistosoma mansoni atypical protein kinase C 0.0708 0.1265 0.307
Entamoeba histolytica protein kinase, putative 0.0415 0.0311 0.5
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0415 0.0311 0.0753
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Schistosoma mansoni serine/threonine protein kinase 0.0415 0.0311 0.0753
Onchocerca volvulus 0.2971 0.8647 1
Toxoplasma gondii AGC kinase 0.0415 0.0311 0.5
Echinococcus multilocularis serine:threonine protein kinase 38 0.0415 0.0311 0.0753
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0886 0.1846 0.1846
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0415 0.0311 0.0753
Schistosoma mansoni serine/threonine protein kinase 0.0415 0.0311 0.0753
Trichomonas vaginalis AGC family protein kinase 0.0415 0.0311 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0415 0.0311 0.0311

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 8 % Antibacterial activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 6.25 ug/mL by BACTEC 460 radiometric assay relative to control ChEMBL. 23850103

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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