Detailed information for compound 402451

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1179.62 | Formula: C31H42N15O25P5
  • H donors: 13 H acceptors: 24 LogP: -10.46 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@H](O)[C@H](O[C@H]2n2cnc3c2nc(C)nc3N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O)O[C@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)n1cnc2c1ncnc2N
  • InChi: 1S/C31H42N15O25P5/c1-10-42-25(34)16-28(43-10)46(9-41-16)31-22(19(49)13(67-31)4-64-75(58,59)71-76(60,61)70-72(51,52)53)69-74(56,57)63-3-12-18(48)21(30(66-12)45-8-40-15-24(33)36-6-38-27(15)45)68-73(54,55)62-2-11-17(47)20(50)29(65-11)44-7-39-14-23(32)35-5-37-26(14)44/h5-9,11-13,17-22,29-31,47-50H,2-4H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,32,35,37)(H2,33,36,38)(H2,34,42,43)(H2,51,52,53)/t11-,12-,13-,17-,18-,19-,20-,21-,22-,29-,30-,31-/m1/s1
  • InChiKey: VGQSUUPNFPQPLE-RKTALREWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ribonuclease L (2',5'-oligoisoadenylate synthetase-dependent) Starlite/ChEMBL References

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 lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0139 0.2894 0.7499
Trichomonas vaginalis receptor histidine kinase, putative 0.0036 0.0677 0.1851
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0036 0.0677 0.0219
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0036 0.0677 0.1851
Trypanosoma brucei developmentally regulated phosphoprotein 0.0036 0.0677 0.022
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0314 0.6645 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0036 0.0677 0.0219
Entamoeba histolytica protein kinase, putative 0.0038 0.0738 0.0422
Trypanosoma cruzi heat shock protein 85, putative 0.0175 0.3656 1
Echinococcus granulosus heat shock protein 90 0.0175 0.3656 0.5087
Loa Loa (eye worm) IRE protein kinase 0.0038 0.0738 0.0137
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0036 0.0677 0.0072
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0036 0.0677 0.0072
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Brugia malayi Hsp90 protein 0.0072 0.1448 0.0893
Loa Loa (eye worm) hypothetical protein 0.0036 0.0677 0.0072
Trypanosoma cruzi Heat shock protein 83, putative 0.0175 0.3656 1
Trypanosoma cruzi heat shock protein 85, putative 0.0175 0.3656 1
Toxoplasma gondii heat shock protein 75, putative 0.0072 0.1448 0.275
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Schistosoma mansoni heat shock protein 0.0072 0.1448 0.1389
Treponema pallidum heat shock protein 90 0.0139 0.2894 1
Trichomonas vaginalis heat shock protein, putative 0.0107 0.221 0.6044
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0036 0.0677 0.022
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0036 0.0677 0.019
Giardia lamblia Heat shock protein HSP 90-alpha 0.0139 0.2894 0.7916
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Plasmodium vivax heat shock protein, putative 0.0072 0.1448 0.275
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0036 0.0677 0.1851
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0139 0.2894 1
Trypanosoma cruzi heat shock protein 90, putative 0.0139 0.2894 0.7443
Schistosoma mansoni endoplasmin 0.0175 0.3656 0.5048
Echinococcus granulosus heat shock protein 90 0.0139 0.2894 0.3834
Trichomonas vaginalis CAMK family protein kinase 0.0032 0.0609 0.1667
Schistosoma mansoni DNA topoisomerase II 0.0036 0.0677 0.0111
Plasmodium falciparum heat shock protein 90 0.0175 0.3656 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0175 0.3656 1
Trypanosoma brucei heat shock protein, putative 0.0175 0.3656 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0036 0.0677 0.022
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0036 0.0677 0.022
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.0036 0.0677 0.1851
Trypanosoma brucei heat shock protein, putative 0.0175 0.3656 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0139 0.2894 1
Trichomonas vaginalis heat shock protein, putative 0.0175 0.3656 1
Schistosoma mansoni heat shock protein 0.0175 0.3656 0.5048
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0314 0.6645 0.6427
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0036 0.069 0.1886
Plasmodium falciparum heat shock protein 90, putative 0.0072 0.1448 0.275
Schistosoma mansoni serine/threonine protein kinase 0.0038 0.0738 0.0213
Trypanosoma brucei heat shock protein 84, putative 0.0072 0.1448 0.2751
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0036 0.0677 0.5
Trypanosoma brucei DNA topoisomerase ii 0.0036 0.0677 0.022
Plasmodium vivax DNA topoisomerase II, putative 0.0036 0.0677 0.0219
Trypanosoma brucei heat shock protein, putative 0.0175 0.3656 1
Loa Loa (eye worm) heat shock protein 75 0.0072 0.1448 0.0893
Trypanosoma brucei Heat shock protein 83, putative 0.0175 0.3656 1
Chlamydia trachomatis DNA gyrase subunit B 0.0036 0.0677 0.5
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0038 0.0738 0.0291
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0036 0.0677 0.1851
Trypanosoma brucei Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0036 0.0677 0.022
Entamoeba histolytica DNA topoisomerase II, putative 0.0036 0.0677 0.022
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0072 0.1448 0.2751
Entamoeba histolytica heat shock protein 90, putative 0.0175 0.3656 1
Leishmania major hypothetical protein, conserved 0.0036 0.0677 0.022
Plasmodium falciparum DNA gyrase subunit B 0.0036 0.0677 0.0219
Giardia lamblia Grp94/Hsp90 0.0139 0.2894 0.7916
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0036 0.0677 0.0219
Schistosoma mansoni serine/threonine protein kinase 0.0314 0.6645 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0072 0.1448 0.1292
Loa Loa (eye worm) heat shock protein 90 0.0175 0.3656 0.3244
Echinococcus multilocularis endoplasmin 0.0139 0.2894 0.3834
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Plasmodium falciparum DNA topoisomerase 2 0.0036 0.0677 0.0219
Trypanosoma brucei heat shock protein 90, putative 0.0175 0.3656 1
Chlamydia trachomatis DNA gyrase subunit B 0.0036 0.0677 0.5
Brugia malayi Protein kinase domain containing protein 0.0314 0.6645 0.6427
Trypanosoma brucei heat shock protein 90, putative 0.0175 0.3656 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0032 0.0609 0.0079
Echinococcus multilocularis heat shock protein 90 0.0175 0.3656 0.5087
Brugia malayi heat shock protein 90 0.0175 0.3656 0.3244
Echinococcus multilocularis heat shock protein 0.0175 0.3656 0.5087
Loa Loa (eye worm) hypothetical protein 0.0036 0.0677 0.0072
Plasmodium falciparum heat shock protein 90, putative 0.0072 0.1448 0.275
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0036 0.0677 0.019
Loa Loa (eye worm) TOPoisomerase family member 0.0036 0.0677 0.0072
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0032 0.0609 0.0079
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Plasmodium vivax endoplasmin, putative 0.0175 0.3656 1
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0072 0.1448 0.1457
Brugia malayi Ribonuclease 2-5A family protein 0.0038 0.0738 0.0137
Trichomonas vaginalis heat shock protein, putative 0.0139 0.2894 0.7916
Plasmodium falciparum endoplasmin, putative 0.0107 0.221 0.5252
Trypanosoma brucei heat shock protein, putative 0.0175 0.3656 1
Brugia malayi kinase, mitochondrial precursor 0.0036 0.0677 0.0072
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0072 0.1448 0.1457
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0677 0.0219
Trypanosoma cruzi heat shock protein 90, putative 0.0103 0.2123 0.4855
Brugia malayi Endoplasmin precursor 0.0175 0.3656 0.3244
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0032 0.0609 0.0079
Plasmodium vivax heat shock protein 86, putative 0.0175 0.3656 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0032 0.0609 0.0079
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0314 0.6645 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0036 0.0677 0.0219
Trypanosoma cruzi heat shock protein 85, putative 0.0139 0.2894 0.7443
Trichomonas vaginalis heat shock protein, putative 0.0139 0.2894 0.7916
Trichomonas vaginalis receptor histidine kinase, putative 0.0036 0.0677 0.1851
Trypanosoma brucei heat shock protein, putative 0.0175 0.3656 1
Trypanosoma brucei heat shock protein, putative 0.0175 0.3656 1
Brugia malayi Probable DNA topoisomerase II 0.0036 0.0677 0.0072
Leishmania major DNA topoisomerase ii 0.0036 0.0677 0.022
Loa Loa (eye worm) hypothetical protein 0.0036 0.0677 0.0072
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0471 1 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0314 0.6645 0.6427
Trypanosoma cruzi heat shock protein, putative 0.0072 0.1448 0.2588
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0139 0.2894 0.3834
Trichomonas vaginalis endoplasmin, putative 0.0107 0.221 0.6044
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0032 0.0609 0.0079
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Schistosoma mansoni pyruvate dehydrogenase 0.0036 0.0677 0.0111
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0036 0.0677 0.019
Schistosoma mansoni endoplasmin 0.0175 0.3656 0.5048
Trichomonas vaginalis DNA topoisomerase II, putative 0.0036 0.0677 0.1851
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0032 0.0609 0.0079
Trypanosoma brucei heat shock protein, putative 0.0175 0.3656 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0036 0.0677 0.0219
Leishmania major heat shock protein, putative 0.0072 0.1448 0.2751
Trichomonas vaginalis heat shock protein, putative 0.0139 0.2894 0.7916
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0314 0.6645 1
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Echinococcus granulosus heat shock protein 0.0175 0.3656 0.5087
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0036 0.0677 0.1851
Giardia lamblia Pms1-like protein 0.0036 0.0677 0.1851
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0032 0.0609 0.0079
Leishmania major mitochondrial DNA topoisomerase II 0.0036 0.0677 0.022
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Trichomonas vaginalis heat shock protein, putative 0.0072 0.1448 0.396
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.069 0.1886
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Toxoplasma gondii Hsp90 domain-containing protein 0.0072 0.1448 0.275
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Toxoplasma gondii heat shock protein 90, putative 0.0175 0.3656 1
Trypanosoma brucei heat shock protein, putative 0.0175 0.3656 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0314 0.6645 0.6427
Mycobacterium ulcerans heat shock protein 90 0.0139 0.2894 1
Loa Loa (eye worm) endoplasmin 0.0175 0.3656 0.3244
Entamoeba histolytica heat shock protein 90, putative 0.0175 0.3656 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0036 0.0677 0.019
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0036 0.0677 0.019
Echinococcus multilocularis heat shock protein 90 0.0139 0.2894 0.3834
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0038 0.0738 0.0291
Entamoeba histolytica protein kinase, putative 0.0038 0.0738 0.0422
Trypanosoma cruzi heat shock protein 85, putative 0.0175 0.3656 1
Schistosoma mansoni heat shock protein 0.0175 0.3656 0.5048
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0032 0.0609 0.0079
Toxoplasma gondii heat shock protein HSP90 0.0175 0.3656 1
Leishmania major heat shock protein 83-1 0.0175 0.3656 1
Trypanosoma cruzi heat shock protein 90, putative 0.0175 0.3656 1
Echinococcus granulosus endoplasmin 0.0139 0.2894 0.3834
Plasmodium vivax heat shock protein 90, putative 0.0072 0.1448 0.275
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0139 0.2894 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0036 0.0677 0.0219
Trichomonas vaginalis sensor histidine kinase, putative 0.0036 0.0677 0.1851

Activities

Activity type Activity value Assay description Source Reference
Crel (binding) = 3 Relative concentration of the compound required to displace 50% of the p(A2'p)3A3'[32p]p5'Cp ChEMBL. 10714492
Crel (binding) = 4 Relative concentration of the compound required to cause 50% degradation of the [32P]-pC11U2C7 ChEMBL. 10714492
Crel (binding) = 5 Relative concentration of the compound required to cause 50% degradation of the poly (U) 3'[32P]p5'C3'p ChEMBL. 10714492
EC50 (binding) = 0.68 nM Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of poly (U) 3'[32P]p5'C3'p ChEMBL. 10714492
EC50 (binding) = 0.68 nM Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of poly (U) 3'[32P]p5'C3'p ChEMBL. 10714492
EC50 (binding) = 0.8 nM Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of [32P]-pC11U2C7 ChEMBL. 10714492
EC50 (binding) = 0.8 nM Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of [32P]-pC11U2C7 ChEMBL. 10714492
IC50 (binding) = 24 nM Compound was tested for its binding ability, by displacement of p(A2'p)3A3'[32p]p5'Cp from recombinant human ribonuclease L ChEMBL. 10714492
IC50 (binding) = 24 nM Compound was tested for its binding ability, by displacement of p(A2'p)3A3'[32p]p5'Cp from recombinant human ribonuclease L ChEMBL. 10714492
Rn (binding) = 0.7 Ratio of quotient (binding IC50)/(activation EC50 for the poly (U) assay) ChEMBL. 10714492

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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