Detailed information for compound 1753002

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.501 | Formula: C22H24N2O5S
  • H donors: 1 H acceptors: 2 LogP: 2.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN1C(=O)CSCC1(C)C(=O)Nc1ccc2c(c1)OCCO2
  • InChi: 1S/C22H24N2O5S/c1-22(21(26)23-16-5-8-18-19(11-16)29-10-9-28-18)14-30-13-20(25)24(22)12-15-3-6-17(27-2)7-4-15/h3-8,11H,9-10,12-14H2,1-2H3,(H,23,26)
  • InChiKey: QBXXXPHYWXXHFV-UHFFFAOYSA-N  


Substructure search Similarity search

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
Brugia malayi Bromodomain containing protein 0.0076 0.0091 0.0089
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0025 0.0012 0.0012
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.6477 1 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0018 0.0002 0.0052
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0002 0.0002
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0012 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0084 0.0084
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.6477 1 1
Brugia malayi Bromodomain containing protein 0.0039 0.0033 0.0032
Loa Loa (eye worm) hypothetical protein 0.0043 0.004 0.004
Echinococcus granulosus zinc finger protein 0.002 0.0004 0.0004
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.6477 1 1
Schistosoma mansoni hypothetical protein 0.0021 0.0006 0.0006
Toxoplasma gondii FATC domain-containing protein 0.0025 0.0012 1
Loa Loa (eye worm) hypothetical protein 0.6477 1 1
Echinococcus multilocularis zinc finger protein 0.002 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0039 0.0033 0.0033
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.003 0.003
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0009 0.0009
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0018 0.0002 0.0002
Schistosoma mansoni bromodomain containing protein 0.0064 0.0073 0.0073
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0025 0.0012 1
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0001 0.0001
Schistosoma mansoni zinc finger protein 0.002 0.0004 0.0004
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0018 0.0002 0.0002
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0009 0.0009
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.003 0.003
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0025 0.0012 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0037 0.0037
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0006 0.0006
Giardia lamblia GTOR 0.0018 0.0002 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0002 0.0002
Echinococcus granulosus serine protein kinase ATM 0.0025 0.0012 0.0012
Echinococcus multilocularis serine protein kinase ATM 0.0025 0.0012 0.0012
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0025 0.0012 0.0011
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0067 0.0067
Brugia malayi PHD-finger family protein 0.0025 0.0012 0.0011
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0018 0.0002 0.0002
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0007 0.4849
Loa Loa (eye worm) hypothetical protein 0.0022 0.0007 0.0007
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0018 0.0002 0.0002
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0009 0.0009
Entamoeba histolytica hypothetical protein 0.0025 0.0012 1
Leishmania major phosphatidylinositol kinase related protein, putative 0.0018 0.0002 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0018 0.0002 0.0002
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0018 0.0002 0.0002
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0067 0.0067

Activities

No activities found for this compound.

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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