Detailed information for compound 1690232

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 701.764 | Formula: C41H39N3O8
  • H donors: 1 H acceptors: 5 LogP: 5.48 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Oc1ccc2c(c1)ccc(c2)C(N(C(=O)Cc1ccc2c(c1)OCO2)C1CC1)C(=O)NCc1ccccc1)CCCCCN1C(=O)C=CC1=O
  • InChi: 1S/C41H39N3O8/c45-36-18-19-37(46)43(36)20-6-2-5-9-39(48)52-33-16-13-29-23-31(12-11-30(29)24-33)40(41(49)42-25-27-7-3-1-4-8-27)44(32-14-15-32)38(47)22-28-10-17-34-35(21-28)51-26-50-34/h1,3-4,7-8,10-13,16-19,21,23-24,32,40H,2,5-6,9,14-15,20,22,25-26H2,(H,42,49)
  • InChiKey: YEVPDTARCUPSPT-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
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0467 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0157 0.2545 0.2407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.7126 0.7073
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0088 0.0904 0.0503
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0194 0.3442 0.279
Loa Loa (eye worm) hypothetical protein 0.0099 0.1147 0.1147
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.6065 0.5992
Toxoplasma gondii target of rapamycin (TOR), putative 0.0348 0.7126 1
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.169 0.169
Trichomonas vaginalis PIKK family atypical protein kinase 0.0279 0.5485 0.5402
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.7126 0.7073
Trichomonas vaginalis PIKK family atypical protein kinase 0.0252 0.484 0.4745
Trichomonas vaginalis PIKK family atypical protein kinase 0.0277 0.5419 0.5335
Trichomonas vaginalis PIKK family atypical protein kinase 0.0467 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0372 0.7705 0.7663
Brugia malayi MH2 domain containing protein 0.0121 0.169 0.1323
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0467 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0467 1 1
Brugia malayi jmjC domain containing protein 0.0097 0.1108 0.0715
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0157 0.2545 0.2215
Loa Loa (eye worm) hypothetical protein 0.0095 0.1069 0.1069
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0467 1 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0467 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0233 0.4384 0.5
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0372 0.7714 0.7487
Trichomonas vaginalis PIKK family atypical protein kinase 0.0399 0.836 0.833
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.1108 0.0715
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.169 0.169
Giardia lamblia GTOR 0.0467 1 0.5
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0467 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0157 0.2545 0.2215
Loa Loa (eye worm) hypothetical protein 0.0068 0.0423 0.0423
Trichomonas vaginalis PIKK family atypical protein kinase 0.0314 0.6307 0.6239
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.7126 0.7073
Trichomonas vaginalis PIKK family atypical protein kinase 0.0252 0.484 0.4745
Trichomonas vaginalis PIKK family atypical protein kinase 0.0372 0.7705 0.7663
Schistosoma mansoni jumonji domain containing protein 0.0077 0.063 0.0216
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0088 0.0904 0.0503
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0157 0.2545 0.2407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0372 0.7705 0.7663
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.0423 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.0088 0.0904 0.0737
Trichomonas vaginalis PIKK family atypical protein kinase 0.0252 0.484 0.4745
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.7126 0.7073
Loa Loa (eye worm) phosphatidylinositol 3 0.0467 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.1108 0.0715
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.7126 0.7073
Echinococcus granulosus serine protein kinase ATM 0.0088 0.0904 0.0503
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.7126 0.7073
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0467 1 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0088 0.0904 0.0503
Trichomonas vaginalis PIKK family atypical protein kinase 0.0252 0.4831 0.4735
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.7126 0.7073
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0088 0.0904 0.0503
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0088 0.0904 0.0503
Trichomonas vaginalis PIKK family atypical protein kinase 0.0372 0.7705 0.7663
Trichomonas vaginalis PIKK family atypical protein kinase 0.0088 0.0904 0.0737
Trichomonas vaginalis PIKK family atypical protein kinase 0.0088 0.0904 0.0737
Trichomonas vaginalis PIKK family atypical protein kinase 0.0252 0.4831 0.4735
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0372 0.7714 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0372 0.7705 0.7663
Trichomonas vaginalis PIKK family atypical protein kinase 0.0467 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0279 0.5485 0.5402
Trichomonas vaginalis PIKK family atypical protein kinase 0.0252 0.4831 0.4735
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0249 0.0249
Trichomonas vaginalis PIKK family atypical protein kinase 0.0252 0.484 0.4745
Echinococcus multilocularis serine protein kinase ATM 0.0088 0.0904 0.0503
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0088 0.0904 0.0737
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0157 0.2545 0.2407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125 0.1793 0.1641
Trichomonas vaginalis PIKK family atypical protein kinase 0.0277 0.5419 0.5335
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0088 0.0904 0.0737
Trichomonas vaginalis PIKK family atypical protein kinase 0.0467 1 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0467 1 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0157 0.2545 0.2215
Trichomonas vaginalis PIKK family atypical protein kinase 0.0157 0.2545 0.2407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0279 0.5485 0.5402
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0157 0.2545 0.2215
Trichomonas vaginalis PIKK family atypical protein kinase 0.0157 0.2545 0.2407
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0099 0.1147 0.039
Loa Loa (eye worm) hypothetical protein 0.0058 0.0181 0.0181
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.1147 0.0984
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0467 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0221 0.4088 0.35
Trichomonas vaginalis PIKK family atypical protein kinase 0.0157 0.2545 0.2407
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0157 0.2545 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0157 0.2545 0.2407
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0467 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0157 0.2545 0.2545
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0088 0.0904 0.0503
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0467 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0157 0.2545 0.1803
Loa Loa (eye worm) hypothetical protein 0.0088 0.0904 0.0904
Trypanosoma cruzi target of rapamycin kinase 3 0.0372 0.7714 0.7672

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of LPS-induced RelA phosphorylation at 25 uM after 5 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of MyD88 recruitment to TLR2 in C57BL/6 mouse BMDM cells assessed as inhibition of HKSA-induced IkappaBalpha degradation up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of MyD88 recruitment to TLR4 cytoplasmic domain expressed in CHO cells at 25 to 50 uM incubated for 30 mins prior to CCf2/AM loading measured after 1 hr by beta-lactamase complementation assay ChEMBL. 22300658
Inhibition (binding) Inhibition of MyD88 recruitment to IL-1R in C57BL/6 mouse BMDM cells assessed as inhibition of IL-1-induced IkappaBalpha phosphorylation up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of LPS-induced MCP1 phosphorylation at 25 uM by Northern blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of TRIF recruitment to TLR3 in C57BL/6 mouse BMDM cells assessed as inhibition of pI:pC-induced IkappaBalpha phosphorylation up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of TRIF recruitment to TLR3 in C57BL/6 mouse BMDM cells assessed as inhibition of pI:pC-induced IkappaBalpha degradation up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of MyD88 recruitment to IL-1R in C57BL/6 mouse BMDM cells assessed as inhibition of IL-1-induced IkappaBalpha degradation up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of LPS-induced IkappaBalpha phosphorylation at 25 uM after 5 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of LPS-induced IkappaBalpha phosphorylation at 50 uM up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of TRIF recruitment to TLR3 in C57BL/6 mouse BMDM cells assessed as inhibition of pI:pC-induced p38 MAPK activity up to 90 mins ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKebta in C57BL/6 mouse BMDM cells assessed as inhibition of LPS-induced IkappaBalpha phosphorylation at 25 uM by Northern blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of MyD88 recruitment to TLR9 in C57BL/6 mouse BMDM cells assessed as inhibition of CpG-induced IkappaBalpha degradation up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of TNFalpha-induced MCP1 phosphorylation at 25 uM by Northern blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of LPS-induced IkappaBalpha degradation at 50 uM up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of TNFalpha-induced IkappaBalpha phosphorylation at 25 uM by Northern blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of TNFalpha-induced IkappaBalpha degradation at 50 uM up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of TNFalpha-induced RelA phosphorylation at 25 uM after 5 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of MyD88 recruitment to TLR9 in C57BL/6 mouse BMDM cells assessed as inhibition of CpG-induced p38 MAPK activity up to 90 mins ChEMBL. 22300658
Inhibition (binding) Inhibition of MyD88 recruitment to IL-1R in C57BL/6 mouse BMDM cells assessed as inhibition of IL1-induced p38 MAPK activity up to 90 mins ChEMBL. 22300658
Inhibition (binding) Inhibition of MyD88 recruitment to TLR2 in C57BL/6 mouse BMDM cells assessed as inhibition of HKSA-induced IkappaBalpha phosphorylation up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of TNFalpha-induced IkappaBalpha phosphorylation at 25 uM after 5 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of LPS-induced phosphorylation at 25 uM after 5 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of TNFalpha-induced IkappaBalpha phosphorylation at 50 uM up to 90 mins by Western blot analysis ChEMBL. 22300658
Inhibition (binding) Inhibition of IKKbeta in C57BL/6 mouse BMDM cells assessed as inhibition of TNFalpha-induced phosphorylation at 25 uM after 5 mins by Western blot analysis ChEMBL. 22300658

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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