Detailed information for compound 339505

Basic information

Technical information
  • TDR Targets ID: 339505
  • Name: [(1S)-2-[2-[2-[[(2S)-2-(3-methoxy-5-methylnap hthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxira n-2-yl]acetyl]amino]ethyl-methylamino]ethylam ino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
  • MW: 741.826 | Formula: C41H47N3O10
  • H donors: 2 H acceptors: 4 LogP: 5.05 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(C(=O)O[C@@H]([C@]2(C)CO2)C(=O)NCCN(CCNC(=O)[C@H]([C@]2(C)CO2)OC(=O)c2cc(OC)cc3c2cccc3C)C)c2c(c1)c(C)ccc2
  • InChi: 1S/C41H47N3O10/c1-24-10-8-12-28-30(24)18-26(49-6)20-32(28)38(47)53-34(40(3)22-51-40)36(45)42-14-16-44(5)17-15-43-37(46)35(41(4)23-52-41)54-39(48)33-21-27(50-7)19-31-25(2)11-9-13-29(31)33/h8-13,18-21,34-35H,14-17,22-23H2,1-7H3,(H,42,45)(H,43,46)/t34-,35-,40+,41+/m1/s1
  • InChiKey: MAWJQXMFXDFEHM-HLMMNVQFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1S)-2-[2-[2-[[(2S)-2-(3-methoxy-5-methyl-naphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]ethyl-methyl-amino]ethylamino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxo-ethyl] 3-methoxy-5-methyl-naphthalene-1-carboxylate
  • 3-methoxy-5-methyl-1-naphthalenecarboxylic acid [(1S)-2-[2-[2-[[(2S)-2-[(3-methoxy-5-methyl-1-naphthyl)-oxomethoxy]-2-[(2S)-2-methyl-2-oxiranyl]-1-oxoethyl]amino]ethyl-methylamino]ethylamino]-1-[(2S)-2-methyl-2-oxiranyl]-2-oxoethyl] ester
  • [(1S)-2-[2-[2-[[(2S)-2-(3-methoxy-5-methyl-naphthalen-1-yl)carbonyloxy-2-[(2S)-2-methyloxiran-2-yl]ethanoyl]amino]ethyl-methyl-amino]ethylamino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxo-ethyl] 3-methoxy-5-methyl-naphthalene-1-carboxylate
  • 3-methoxy-5-methyl-naphthalene-1-carboxylic acid [(1S)-2-keto-2-[2-[2-[[(2S)-2-(3-methoxy-5-methyl-1-naphthoyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]ethyl-methyl-amino]ethylamino]-1-[(2S)-2-methyloxiran-2-yl]ethyl] ester
  • 3-methoxy-5-methyl-naphthalene-1-carboxylic acid [(1S)-2-keto-2-[2-[2-[[(2S)-2-(3-methoxy-5-methyl-naphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]ethyl-methyl-amino]ethylamino]-1-[(2S)-2-methyloxiran-2-yl]ethyl] ester
  • 1,7-Bis[(2S,3S)-3,4-epoxy-2-(3-methoxy-5-methyl-1-naphthoyloxy)-3-methylbutanoyl]-4-methyl-1,4,7-triazaheptane
  • NSC732222

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 aldo keto reductase family 1, member B4 0.0037 0.6068 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0865
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0865
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0865
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0037 0.6068 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0865
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0037 0.6068 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0037 0.6068 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0037 0.6068 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0037 0.6068 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0037 0.6068 1
Onchocerca volvulus 0.0037 0.6068 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0037 0.6068 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0865
Echinococcus multilocularis aldo keto reductase 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Onchocerca volvulus 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0011 0.1326 0.2185
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0037 0.6068 1
Echinococcus granulosus hypothetical protein 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0865
Mycobacterium leprae Conserved hypothetical protein 0.0026 0.4135 0.5922
Echinococcus granulosus voltage gated potassium channel subunit 0.0011 0.1326 0.1272
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Mycobacterium ulcerans oxidoreductase 0.0037 0.6068 1
Giardia lamblia Aldose reductase 0.0037 0.6068 0.5
Echinococcus granulosus cpg binding protein 0.0029 0.4678 0.7442
Echinococcus granulosus aldo keto reductase 0.0037 0.6068 1
Entamoeba histolytica aldose reductase, putative 0.0037 0.6068 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Plasmodium falciparum aldehyde reductase, putative 0.0011 0.1326 0.5
Echinococcus granulosus aldo keto reductase 0.0037 0.6068 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0037 0.6068 1
Loa Loa (eye worm) oxidoreductase 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Loa Loa (eye worm) oxidoreductase 0.0037 0.6068 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0037 0.6068 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0011 0.1326 0.1272
Echinococcus multilocularis aldehyde reductase 0.0026 0.4135 0.6441
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0939 0.0561
Echinococcus multilocularis aldo keto reductase 0.0037 0.6068 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0865
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0011 0.1326 0.0754
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0525 0.0865
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0037 0.6068 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Onchocerca volvulus 0.0037 0.6068 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0865
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.8867 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0525 0.0865
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0939 0.0561
Echinococcus multilocularis aldo keto reductase 0.0037 0.6068 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0011 0.1326 0.1272
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0865
Onchocerca volvulus 0.0037 0.6068 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0865
Brugia malayi NADH-dependent xylose reductase 0.0011 0.1326 0.0789
Loa Loa (eye worm) oxidoreductase 0.0037 0.6068 1
Leishmania major aldo-keto reductase-like protein 0.0037 0.6068 1
Schistosoma mansoni cpg binding protein 0.0028 0.4393 0.4331
Schistosoma mansoni pol-related 0.0037 0.6068 0.6025
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0037 0.6068 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0037 0.6068 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0865
Plasmodium falciparum aldo-keto reductase, putative 0.0011 0.1326 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0037 0.6068 1
Trichomonas vaginalis helicase, putative 0.0006 0.0525 0.0865
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0037 0.6068 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0037 0.6068 1
Trypanosoma brucei aldo-keto reductase, putative 0.0037 0.6068 1
Leishmania major prostaglandin f synthase, putative 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0037 0.6068 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0037 0.6068 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0865
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.1326 0.2185
Onchocerca volvulus 0.0028 0.4393 0.6468
Echinococcus multilocularis aldo keto reductase 0.0037 0.6068 1
Toxoplasma gondii aldose reductase, putative 0.0037 0.6068 0.6289
Trichomonas vaginalis aldo/keto reductase, putative 0.0037 0.6068 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0037 0.6068 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.4393 0.6746
Entamoeba histolytica aldose reductase, putative 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Giardia lamblia Aldose reductase 0.0037 0.6068 0.5
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0011 0.1326 0.0789
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0037 0.6068 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0037 0.6068 1
Schistosoma mansoni aldo-keto reductase 0.0037 0.6068 0.6025
Schistosoma mansoni cpg binding protein 0.0029 0.4678 0.4619
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0634 0.0531
Entamoeba histolytica aldose reductase, putative 0.0037 0.6068 1
Schistosoma mansoni potassium channel beta 0.0011 0.1326 0.123
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0865
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0011 0.1326 0.2185
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0037 0.6068 1
Trypanosoma cruzi aldo-keto reductase 0.0037 0.6068 1
Echinococcus multilocularis cpg binding protein 0.0029 0.4678 0.7442
Trichomonas vaginalis aldo-keto reductase, putative 0.0011 0.1326 0.2185
Plasmodium vivax aldehyde reductase, putative 0.0011 0.1326 0.5
Onchocerca volvulus 0.0037 0.6068 1
Loa Loa (eye worm) oxidoreductase 0.0037 0.6068 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0865
Trypanosoma brucei prostaglandin f synthase 0.0037 0.6068 1
Loa Loa (eye worm) oxidoreductase 0.0037 0.6068 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0037 0.6068 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0037 0.6068 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.4393 0.6734
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0011 0.1326 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0037 0.6068 1
Schistosoma mansoni aldo-keto reductase 0.0037 0.6068 0.6025
Trichomonas vaginalis aldo-keto reductase, putative 0.0011 0.1326 0.2185
Schistosoma mansoni cpg binding protein 0.0029 0.4678 0.4619
Echinococcus granulosus aldo keto reductase 0.0037 0.6068 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0037 0.6068 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0037 0.6068 1
Onchocerca volvulus 0.0037 0.6068 1
Echinococcus granulosus aldehyde reductase 0.0026 0.4135 0.6441
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0037 0.6068 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0865
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0037 0.6068 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 28 nM Growth inhibitory concentration against NCI panel of 60 human cancer cell lines ChEMBL. 15911269
LC50 (functional) = 14.4 uM Mean cytotoxicity towards NCI panel of 60 human cancer cell lines ChEMBL. 15911269
TGI (functional) = 0.35 uM Total growth inhibition of NCI panel of 60 human cancer cell lines ChEMBL. 15911269

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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