Detailed information for compound 402365

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 997.03 | Formula: C51H58N5O16+
  • H donors: 10 H acceptors: 12 LogP: 4 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 4
  • SMILES: [NH3+]CCCC[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)/p+1/t26?,32-,33?,34-,36-,38?,43?,51-/m0/s1
  • InChiKey: XLHCMZCPMKZRMZ-VCMAPVALSA-O  


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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0141 0.6017 0.6017
Brugia malayi cathepsin B-like cysteine proteinase 0.0137 0.5835 0.5835
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Echinococcus multilocularis cathepsin b 0.0137 0.5835 0.9696
Echinococcus granulosus protein C ets 2 0.0011 0.0221 0.0367
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0045 0.1744 0.1744
Echinococcus granulosus ETS transcription factor Elf 5 0.0011 0.0221 0.0367
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0102 0.4264 0.7086
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 2 0.0011 0.0221 0.0367
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Schistosoma mansoni ets-related 0.023 1 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 guanine nucleotide binding protein Gs subunit 0.0141 0.6017 1
Giardia lamblia Cathepsin B precursor 0.0045 0.1744 0.3137
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.0011 0.0221 0.0221
Trichomonas vaginalis CAMK family protein kinase 0.005 0.1974 0.463
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0593 0.1391
Echinococcus multilocularis GA binding protein alpha chain 0.0076 0.3113 0.5173
Trichomonas vaginalis CAMK family protein kinase 0.005 0.1974 0.463
Echinococcus granulosus ewsr:fli fusion protein type 0.0011 0.0221 0.0367
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.4264 0.4264
Echinococcus multilocularis ets variant gene 4 0.0011 0.0221 0.0367
Schistosoma mansoni ets-related 0.0011 0.0221 0.0221
Echinococcus granulosus ETS transcription factor Elf 1 0.0011 0.0221 0.0367
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0076 0.3113 0.3113
Echinococcus granulosus cathepsin b 0.0137 0.5835 0.9696
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.4264 0.4264
Echinococcus multilocularis cathepsin b 0.0137 0.5835 0.9696
Schistosoma mansoni elf1 0.0011 0.0221 0.0221
Giardia lamblia Cathepsin B precursor 0.0045 0.1744 0.3137
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0045 0.1744 0.4091
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.5835 0.5835
Echinococcus multilocularis ewsr:fli fusion protein type 0.0011 0.0221 0.0367
Schistosoma mansoni ets 0.0011 0.0221 0.0221
Brugia malayi Ets-domain containing protein 0.0011 0.0221 0.0221
Loa Loa (eye worm) ets-domain-containing protein 0.0011 0.0221 0.0221
Toxoplasma gondii cathepsin B 0.0045 0.1744 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0593 0.5
Brugia malayi Ets-domain containing protein 0.0076 0.3113 0.3113
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0141 0.6017 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.5835 0.5835
Loa Loa (eye worm) cathepsin B 0.0045 0.1744 0.1744
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0593 0.1391
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0593 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0593 0.0986
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Schistosoma mansoni gabp alpha 0.0076 0.3113 0.3113
Echinococcus granulosus cathepsin b 0.0137 0.5835 0.9696
Brugia malayi Ets-domain containing protein 0.0076 0.3113 0.3113
Schistosoma mansoni ap endonuclease 0.0019 0.0593 0.0593
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0593 0.1391
Schistosoma mansoni hypothetical protein 0.0011 0.0221 0.0221
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.4264 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0137 0.5835 0.5835
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.5835 0.5835
Loa Loa (eye worm) fli-1 protein 0.023 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0141 0.6017 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0593 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.4264 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0593 0.0593
Loa Loa (eye worm) hypothetical protein 0.0137 0.5835 0.5835
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.4264 0.4264
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0141 0.6017 0.6017
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.4264 1
Echinococcus granulosus ETS transcription factor Elf 2 0.0011 0.0221 0.0367
Loa Loa (eye worm) hypothetical protein 0.0011 0.0221 0.0221
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0593 0.5
Echinococcus granulosus GA binding protein alpha chain 0.0076 0.3113 0.5173
Echinococcus multilocularis ETS transcription factor Elf 2 0.0011 0.0221 0.0367
Echinococcus multilocularis ETS transcription factor Elf 5 0.0011 0.0221 0.0367
Schistosoma mansoni kinase 0.0052 0.2034 0.2034
Echinococcus granulosus 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
Schistosoma mansoni ap endonuclease 0.0019 0.0593 0.0593
Trypanosoma brucei cysteine peptidase C (CPC) 0.0045 0.1744 0.3137
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0593 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0045 0.1744 0.2197
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.0011 0.0221 0.0221
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0102 0.4264 0.7086
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0141 0.6017 0.6017
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0011 0.0221 0.0221
Brugia malayi DNA-binding protein D-ETS-3 0.0011 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0011 0.0221 0.0221
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0141 0.6017 1
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0593 0.0593
Echinococcus multilocularis ETS domain containing protein Elk 1 0.0011 0.0221 0.0367
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.4264 1
Schistosoma mansoni hypothetical protein 0.0011 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0065 0.2622 0.2622
Trypanosoma brucei polo-like protein kinase 0.0102 0.4264 1
Echinococcus multilocularis protein C ets 2 0.0011 0.0221 0.0367
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0137 0.5835 1
Echinococcus multilocularis ETS transcription factor Elf 1 0.0011 0.0221 0.0367
Giardia lamblia Cathepsin B precursor 0.0045 0.1744 0.3137
Brugia malayi transcription factor E74 isoform 0.0011 0.0221 0.0221
Giardia lamblia Kinase, PLK 0.0102 0.4264 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0593 0.0986
Loa Loa (eye worm) D-ets-2 protein 0.0011 0.0221 0.0221
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.4264 0.7003
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0593 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.4264 0.7003

Activities

Activity type Activity value Assay description Source Reference
T1/2 (ADMET) = 2.5 hr Half-life of the compound was calculated by Cathepsin B assay at 37 degree centigrade ChEMBL. 9873731
T1/2 (ADMET) 0 min Half-life of the compound was calculated by Human plasma stability assay at 37 degree centigrade; Not hydrolyzed ChEMBL. 9873731

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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