Detailed information for compound 1137933

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 996.022 | Formula: C51H57N5O16
  • H donors: 10 H acceptors: 12 LogP: 4 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)Nc1ccc(cc1)COC(=O)NC1CC(OC(C1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO)NC(=O)[C@H](Cc1ccccc1)NC=O
  • InChi: 1S/C51H57N5O16/c1-26-43(60)33(56-50(67)70-24-28-14-16-29(17-15-28)54-48(65)32(12-6-7-18-52)55-49(66)34(53-25-58)19-27-9-4-3-5-10-27)20-38(71-26)72-36-22-51(68,37(59)23-57)21-31-40(36)47(64)42-41(45(31)62)44(61)30-11-8-13-35(69-2)39(30)46(42)63/h3-5,8-11,13-17,25-26,32-34,36,38,43,57,60,62,64,68H,6-7,12,18-24,52H2,1-2H3,(H,53,58)(H,54,65)(H,55,66)(H,56,67)/t26?,32-,33?,34-,36-,38?,43?,51-/m0/s1
  • InChiKey: XLHCMZCPMKZRMZ-VCMAPVALSA-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
Echinococcus granulosus cathepsin b 0.0137 0.5835 0.9696
Echinococcus multilocularis cathepsin b 0.0137 0.5835 0.9696
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.4264 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0593 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.0593 0.0593
Loa Loa (eye worm) fli-1 protein 0.023 1 1
Brugia malayi DNA-binding protein D-ETS-3 0.0011 0.0221 0.0221
Trypanosoma brucei cysteine peptidase C (CPC) 0.0045 0.1744 0.3137
Schistosoma mansoni ets-related 0.023 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.4264 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0141 0.6017 0.6017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0141 0.6017 0.6017
Echinococcus granulosus protein C ets 2 0.0011 0.0221 0.0367
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0141 0.6017 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0141 0.6017 0.6017
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0141 0.6017 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0045 0.1744 0.2197
Echinococcus multilocularis GA binding protein alpha chain 0.0076 0.3113 0.5173
Trypanosoma brucei polo-like protein kinase 0.0102 0.4264 1
Echinococcus granulosus ETS transcription factor Elf 5 0.0011 0.0221 0.0367
Giardia lamblia Kinase, PLK 0.0102 0.4264 1
Loa Loa (eye worm) ets-domain-containing protein 0.0011 0.0221 0.0221
Brugia malayi cathepsin B-like cysteine proteinase 0.0137 0.5835 0.5835
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0141 0.6017 0.6017
Schistosoma mansoni elf1 0.0011 0.0221 0.0221
Brugia malayi Ets-domain containing protein 0.0076 0.3113 0.3113
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0593 0.1391
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0593 0.5
Echinococcus granulosus ETS transcription factor Elf 2 0.0011 0.0221 0.0367
Brugia malayi Ets-domain containing protein 0.0076 0.3113 0.3113
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0045 0.1744 0.1744
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.5835 0.5835
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0593 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0076 0.3113 0.3113
Echinococcus multilocularis ETS transcription factor Elf 5 0.0011 0.0221 0.0367
Echinococcus multilocularis ewsr:fli fusion protein type 0.0011 0.0221 0.0367
Trichomonas vaginalis CAMK family protein kinase 0.005 0.1974 0.463
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.5835 0.5835
Toxoplasma gondii cathepsin B 0.0045 0.1744 1
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Echinococcus multilocularis ets variant gene 4 0.0011 0.0221 0.0367
Loa Loa (eye worm) hypothetical protein 0.0011 0.0221 0.0221
Brugia malayi Ets-domain containing protein 0.0011 0.0221 0.0221
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0045 0.1744 0.4091
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0102 0.4264 0.7086
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0011 0.0221 0.0221
Echinococcus multilocularis ETS transcription factor Elf 2 0.0011 0.0221 0.0367
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.4264 0.7003
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0141 0.6017 0.6017
Schistosoma mansoni kinase 0.0052 0.2034 0.2034
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0593 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Schistosoma mansoni hypothetical protein 0.0011 0.0221 0.0221
Schistosoma mansoni hypothetical protein 0.0011 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0137 0.5835 0.5835
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Schistosoma mansoni ets 0.0011 0.0221 0.0221
Echinococcus multilocularis protein C ets 2 0.0011 0.0221 0.0367
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0137 0.5835 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0593 0.1391
Loa Loa (eye worm) hypothetical protein 0.0011 0.0221 0.0221
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0593 0.0986
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0593 0.0986
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0593 0.5
Loa Loa (eye worm) D-ets-2 protein 0.0011 0.0221 0.0221
Echinococcus granulosus GA binding protein alpha chain 0.0076 0.3113 0.5173
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.0011 0.0221 0.0221
Giardia lamblia Cathepsin B precursor 0.0045 0.1744 0.3137
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.4264 0.4264
Echinococcus granulosus cathepsin b 0.0137 0.5835 0.9696
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.4264 0.4264
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0593 0.5
Echinococcus multilocularis ETS transcription factor Elf 2 0.0011 0.0221 0.0367
Echinococcus granulosus ETS domain containing protein Elk 1 0.0011 0.0221 0.0367
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.4264 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0141 0.6017 1
Brugia malayi transcription factor E74 isoform 0.0011 0.0221 0.0221
Giardia lamblia Cathepsin B precursor 0.0045 0.1744 0.3137
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0137 0.5835 0.5835
Trichomonas vaginalis CAMK family protein kinase 0.005 0.1974 0.463
Schistosoma mansoni gabp alpha 0.0076 0.3113 0.3113
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0593 0.0593
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.4264 0.7003
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.5835 0.5835
Echinococcus granulosus ETS transcription factor Elf 2 0.0011 0.0221 0.0367
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0102 0.4264 0.7086
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Schistosoma mansoni ets-related 0.0011 0.0221 0.0221
Echinococcus multilocularis cathepsin b 0.0137 0.5835 0.9696
Giardia lamblia Cathepsin B precursor 0.0045 0.1744 0.3137
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Schistosoma mansoni ap endonuclease 0.0019 0.0593 0.0593
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0593 0.0593
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Echinococcus multilocularis ETS domain containing protein Elk 1 0.0011 0.0221 0.0367
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0141 0.6017 1
Loa Loa (eye worm) cathepsin B 0.0045 0.1744 0.1744
Loa Loa (eye worm) hypothetical protein 0.0065 0.2622 0.2622
Echinococcus granulosus ewsr:fli fusion protein type 0.0011 0.0221 0.0367
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.4264 0.4264
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0045 0.1744 0.3137
Echinococcus multilocularis ETS transcription factor Elf 1 0.0011 0.0221 0.0367
Echinococcus granulosus ETS transcription factor Elf 1 0.0011 0.0221 0.0367
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0593 0.1391
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.0011 0.0221 0.0221

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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