Detailed information for compound 828084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.547 | Formula: C28H29N3O5
  • H donors: 2 H acceptors: 3 LogP: 4.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOc1ccc(cc1OC)C1N(Cc2ccco2)C(=O)c2c1c(n[nH]2)c1cc(C)ccc1O
  • InChi: 1S/C28H29N3O5/c1-4-5-12-36-22-11-9-18(15-23(22)34-3)27-24-25(20-14-17(2)8-10-21(20)32)29-30-26(24)28(33)31(27)16-19-7-6-13-35-19/h6-11,13-15,27,32H,4-5,12,16H2,1-3H3,(H,29,30)
  • InChiKey: PCIPXFMKMDJIMZ-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
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0123 0.2544 0.895
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0133 0.2831 0.3559
Loa Loa (eye worm) hypothetical protein 0.0058 0.0673 0.0673
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0058 0.0673 0.069
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0237 0.5861 0.577
Loa Loa (eye worm) phosphatidylinositol 3 0.0035 0.002 0.002
Toxoplasma gondii target of rapamycin (TOR), putative 0.012 0.247 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0135 0.2897 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.247 0.8506
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0099 0.1844 0.632
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.2542 0.876
Trichomonas vaginalis PIKK family atypical protein kinase 0.008 0.1322 0.4497
Loa Loa (eye worm) hypothetical protein 0.0042 0.0215 0.0215
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0135 0.2897 0.5554
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.1893 0.6492
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.1893 0.6492
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.2831 0.9769
Trichomonas vaginalis PIKK family atypical protein kinase 0.0074 0.1132 0.3835
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0125 0.2599 0.9113
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0237 0.5861 0.7585
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0042 0.0215 0.0082
Echinococcus granulosus serine protein kinase ATM 0.0074 0.1132 0.1302
Trichomonas vaginalis PIKK family atypical protein kinase 0.011 0.2182 0.7501
Loa Loa (eye worm) phosphatidylinositol 3 0.0133 0.2831 0.2831
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0074 0.1132 0.0995
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0113 0.2259 0.715
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0058 0.0658 0.0453
Trichomonas vaginalis PIKK family atypical protein kinase 0.011 0.2181 0.7497
Loa Loa (eye worm) phosphatidylinositol 3 0.0125 0.2599 0.2599
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.03 0.7678 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.004 0.0153 0.0153
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0259 0.0046
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.247 0.8506
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.1893 0.6492
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0237 0.5861 0.7585
Leishmania major hypothetical protein, conserved 0.0121 0.2485 0.8734
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.247 0.8506
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0133 0.2831 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0113 0.2255 0.7755
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0099 0.1844 0.632
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0042 0.0215 0.0082
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0215 0.063
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0135 0.2897 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0058 0.0673 0.0528
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0052 0.0494 0.0915
Schistosoma mansoni serine/threonine protein kinase 0.0381 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.011 0.2181 0.7497
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0058 0.0673 0.1259
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.247 0.8506
Echinococcus multilocularis serine protein kinase ATM 0.0074 0.1132 0.1302
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.247 0.8506
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0111 0.221 0.6931
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.03 0.7678 1
Leishmania major phosphatidylinositol 3-kinase, putative 0.01 0.1893 0.6574
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0133 0.2831 0.2674
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.247 0.8506
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0094 0.1712 0.2072
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0094 0.1712 0.1583
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0125 0.2599 0.9151
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.007 0.1025 0.1637
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0135 0.2897 0.5554
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0133 0.2831 0.3559
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0058 0.0658 0.1713
Loa Loa (eye worm) hypothetical protein 0.0094 0.1712 0.1712
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0058 0.0658 0.2179
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0259 0.0046
Trichomonas vaginalis PIKK family atypical protein kinase 0.0087 0.1502 0.5127
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0133 0.2831 1
Giardia lamblia GTOR 0.0133 0.2831 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.1249 0.4243
Toxoplasma gondii FATC domain-containing protein 0.0074 0.1132 0.1729
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0135 0.2897 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0058 0.0658 0.1232
Brugia malayi FAT domain containing protein 0.0042 0.0215 0.0063
Trichomonas vaginalis PIKK family atypical protein kinase 0.0125 0.2599 0.8957
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.2542 0.876
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0058 0.0658 0.2179
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0074 0.1132 0.3522
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0058 0.0658 0.2179
Loa Loa (eye worm) hypothetical protein 0.0052 0.0494 0.0494
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0215 0.5201 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0215 0.5201 0.6708
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0215 0.5201 0.5126
Trichomonas vaginalis PIKK family atypical protein kinase 0.011 0.2182 0.7501
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.1249 0.4243
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0058 0.0673 0.069
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0102 0.1958 0.1833
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0135 0.2897 0.2787
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.1249 0.4243
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.2831 0.9769
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0133 0.2831 0.5426
Trichomonas vaginalis PIKK family atypical protein kinase 0.009 0.1611 0.5506
Trichomonas vaginalis PIKK family atypical protein kinase 0.0133 0.2831 0.9769
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0077 0.0148
Loa Loa (eye worm) phosphatidylinositol 3 0.0214 0.5174 0.5174
Trypanosoma cruzi target of rapamycin kinase 3 0.0123 0.2544 0.4871
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0038 0.0092 0.0139
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0133 0.2831 0.5426
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0082 0.1378 0.3216
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0133 0.2831 0.9705
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0133 0.2831 0.9705
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.2542 0.876
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0133 0.2831 0.272
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0135 0.2897 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0215 0.5201 0.6708
Trichomonas vaginalis PIKK family atypical protein kinase 0.011 0.2182 0.7501
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.1893 0.6492
Loa Loa (eye worm) hypothetical protein 0.0064 0.0853 0.0853
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0074 0.1142 0.3557
Schistosoma mansoni fkbp-rapamycin associated protein 0.0058 0.0673 0.0468
Loa Loa (eye worm) hypothetical protein 0.0041 0.018 0.018
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0381 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.2542 0.876
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.0673 0.2229
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0075 0.1157 0.3332
Trichomonas vaginalis PIKK family atypical protein kinase 0.011 0.2182 0.7501
Trichomonas vaginalis PIKK family atypical protein kinase 0.0113 0.2255 0.7755
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0074 0.1132 0.2147
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0215 0.5201 1
Entamoeba histolytica hypothetical protein 0.0111 0.221 0.6931
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0077 0.0148
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0133 0.2831 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0082 0.1378 0.4694
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0074 0.1132 0.0938
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.01 0.1893 0.6422
Entamoeba histolytica protein kinase rad3, putative 0.0058 0.0673 0.0064
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.0853 0.2859
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0058 0.0658 0.0513
Trichomonas vaginalis PIKK family atypical protein kinase 0.0123 0.2542 0.876
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0215 0.5201 0.5096
Entamoeba histolytica hypothetical protein 0.0074 0.1132 0.2118
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0123 0.2544 0.8903
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0133 0.2831 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.011 0.2181 0.7497
Trypanosoma cruzi hypothetical protein, conserved 0.0099 0.1846 0.3525
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.247 0.8506
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0094 0.1712 0.2072

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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