Detailed information for compound 1550471

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 768.934 | Formula: C40H53FN4O8S
  • H donors: 2 H acceptors: 5 LogP: 6.58 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@@H](OCCCC[C@@H](O2)C)CN(S(=O)(=O)c1ccc(cc1)F)C)[C@H](COC(=O)C(C)(C)C)C
  • InChi: 1S/C40H53FN4O8S/c1-27-24-45(28(2)26-52-38(47)40(4,5)6)37(46)34-23-32(43-39(48)42-31-14-9-8-10-15-31)18-21-35(34)53-29(3)13-11-12-22-51-36(27)25-44(7)54(49,50)33-19-16-30(41)17-20-33/h8-10,14-21,23,27-29,36H,11-13,22,24-26H2,1-7H3,(H2,42,43,48)/t27-,28+,29+,36+/m1/s1
  • InChiKey: JYLJYHDOXFQHEK-WVEXKQSWSA-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
Echinococcus multilocularis serine protein kinase ATM 0.0027 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.5386 0.5386
Leishmania major phosphatidylinositol kinase related protein, putative 0.002 0.541 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.002 0.541 0.541
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.002 0.5386 0.5386
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.002 0.5386 0.5386
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.002 0.5386 0.5386
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.002 0.5386 0.4987
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.002 0.5386 0.5386
Toxoplasma gondii FATC domain-containing protein 0.0027 1 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.002 0.5386 0.5386
Loa Loa (eye worm) phosphatidylinositol 3 0.002 0.5386 0.7065
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Toxoplasma gondii target of rapamycin (TOR), putative 0.002 0.5386 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0027 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.002 0.5386 0.4987
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 1 1
Echinococcus granulosus serine protein kinase ATM 0.0027 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Loa Loa (eye worm) hypothetical protein 0.0012 0.0796 0.1044
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Entamoeba histolytica hypothetical protein 0.0027 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Giardia lamblia GTOR 0.002 0.5386 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.002 0.5386 0.7065
Trypanosoma brucei target of rapamycin kinase 3, putative 0.002 0.5386 0.4987
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0796 0.0796
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.5386 0.5386
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.002 0.5386 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trypanosoma cruzi target of rapamycin kinase 3 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.002 0.5386 0.5386
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0027 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.002 0.5386 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0023 0.7623 0.7623
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0796 0.0796
Loa Loa (eye worm) hypothetical protein 0.0023 0.7623 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0027 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.5386 0.5386

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 7.3 nM Antimalarial activity against asexual blood stage form of Plasmodium falciparum Dd2 infected in human erythrocytes after 72 hrs by DAPI staining ChEMBL. 22328964
IC50 (binding) 69.527 uM PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17. (Class of assay: confirmatory) ChEMBL. No reference

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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