Detailed information for compound 206913

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 980.069 | Formula: C44H69N9O16
  • H donors: 14 H acceptors: 16 LogP: -0.59 Rotable bonds: 38
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)C)C
  • InChi: 1S/C44H69N9O16/c1-10-22(6)35(42(66)50-31(19-54)40(64)48-29(17-33(59)60)39(63)49-30(44(68)69)15-20(2)3)53-41(65)34(21(4)5)52-43(67)36(24(8)55)51-32(58)18-45-37(61)23(7)46-38(62)28(47-25(9)56)16-26-11-13-27(57)14-12-26/h11-14,20-24,28-31,34-36,54-55,57H,10,15-19H2,1-9H3,(H,45,61)(H,46,62)(H,47,56)(H,48,64)(H,49,63)(H,50,66)(H,51,58)(H,52,67)(H,53,65)(H,59,60)(H,68,69)/t22-,23+,24-,28+,29+,30+,31+,34+,35+,36+/m1/s1
  • InChiKey: PFVARFOWINWSRX-WRHUPJLPSA-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
Plasmodium vivax histone deacetylase 1, putative 0.0095 0.4169 0.6307
Echinococcus multilocularis glutamate receptor 2 0.0126 0.7015 0.7015
Brugia malayi Histone deacetylase 1 0.0095 0.4169 0.6307
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0121 0.661 0.661
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0121 0.661 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0159 1 1
Echinococcus granulosus histone deacetylase 6 0.0119 0.6373 0.6373
Echinococcus granulosus histone deacetylase 0.0119 0.6373 0.6373
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0106 0.5189 0.5189
Trypanosoma brucei histone deacetylase 4 0.0119 0.6373 0.9641
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0126 0.7015 0.7015
Echinococcus granulosus glutamate receptor 2 0.0087 0.3453 0.3453
Echinococcus multilocularis histone deacetylase 6 0.0119 0.6373 0.6373
Loa Loa (eye worm) hypothetical protein 0.007 0.1936 0.2929
Plasmodium falciparum histone deacetylase, putative 0.0119 0.6373 0.9029
Brugia malayi Glutamate receptor 2 precursor 0.0106 0.5189 0.785
Loa Loa (eye worm) histone deacetylase 1 0.0095 0.4169 0.6307
Schistosoma mansoni glutamate receptor kainate 0.0139 0.8174 1
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0121 0.661 1
Trypanosoma brucei histone deacetylase 3 0.0119 0.6373 0.9641
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0121 0.661 1
Schistosoma mansoni lipoxygenase 0.0124 0.6839 0.8367
Trypanosoma brucei histone deacetylase 1 0.0095 0.4169 0.6307
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0121 0.661 1
Schistosoma mansoni ATP-binding cassette transporter 0.0106 0.5189 0.6348
Schistosoma mansoni histone deacetylase 0.0095 0.4169 0.51
Brugia malayi Glutamate receptor 1 precursor 0.0106 0.5189 0.785
Trypanosoma cruzi histone deacetylase 1, putative 0.0095 0.4169 0.6307
Echinococcus granulosus nmda type glutamate receptor 0.0114 0.5957 0.5957
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0121 0.661 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0124 0.6839 0.6839
Brugia malayi Histone deacetylase family protein 0.0119 0.6373 0.9641
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0072 0.211 0.211
Echinococcus granulosus histone deacetylase 3 0.0095 0.4169 0.4169
Echinococcus granulosus histone deacetylase 7 0.0119 0.6373 0.6373
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0072 0.211 0.211
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0072 0.211 0.211
Schistosoma mansoni glutamate receptor kainate 0.0106 0.5189 0.6348
Loa Loa (eye worm) hypothetical protein 0.0095 0.4169 0.6307
Plasmodium vivax histone deacetylase, putative 0.0119 0.6373 0.9641
Schistosoma mansoni histone deacetylase 0.0095 0.4169 0.51
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0159 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0126 0.7015 0.8582
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0124 0.6839 0.6839
Echinococcus granulosus glutamate receptor 2 0.0126 0.7015 0.7015
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0102 0.4878 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.2501 0.3784
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0121 0.661 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0095 0.4169 0.6307
Plasmodium vivax histone deacetylase 2, putative 0.0119 0.6373 0.9641
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0147 0.8942 0.8942
Schistosoma mansoni glutamate receptor AMPA 0.0106 0.5189 0.6348
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0121 0.661 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0159 1 1
Giardia lamblia Histone deacetylase 0.0095 0.4169 0.5
Echinococcus multilocularis glutamate receptor 2 0.0087 0.3453 0.3453
Loa Loa (eye worm) histone deacetylase 0.0119 0.6373 0.9641
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0102 0.4878 1
Toxoplasma gondii histone deacetylase HDAC2 0.0095 0.4169 0.6307
Leishmania major histone deacetylase, putative 0.0119 0.6373 0.9029
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0159 1 1
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0121 0.661 0.8087
Echinococcus multilocularis histone deacetylase 1 0.0095 0.4169 0.4169
Trypanosoma cruzi histone deacetylase, putative 0.0119 0.6373 0.9641
Trypanosoma brucei histone deacetylase, putative 0.0119 0.6373 0.9641
Schistosoma mansoni glutamate receptor kainate 0.0139 0.8174 1
Loa Loa (eye worm) glutamate receptor 1 0.0106 0.5189 0.785
Echinococcus granulosus histone deacetylase 6 0.0125 0.6938 0.6938
Echinococcus granulosus histone deacetylase 6 0.0119 0.6373 0.6373
Trypanosoma cruzi histone deacetylase, putative 0.0119 0.6373 0.9641
Plasmodium falciparum histone deacetylase 2 0.0119 0.6373 0.9029
Echinococcus granulosus glutamate NMDA receptor subunit 0.0106 0.5189 0.5189
Loa Loa (eye worm) histone deacetylase 3 0.0095 0.4169 0.6307
Echinococcus multilocularis histone deacetylase 3 0.0095 0.4169 0.4169
Echinococcus multilocularis histone deacetylase 7 0.0119 0.6373 0.6373
Echinococcus multilocularis histone deacetylase 0.0119 0.6373 0.6373
Trypanosoma cruzi histone deacetylase, putative 0.0119 0.6373 0.9641
Schistosoma mansoni lipoxygenase 0.0087 0.3446 0.4216
Onchocerca volvulus Histone deacetylase 10 homolog 0.0049 0 0.5
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0102 0.4878 0.5
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0121 0.661 1
Entamoeba histolytica histone deacetylase, putative 0.0095 0.4169 0.5
Echinococcus multilocularis histone deacetylase 6 0.0125 0.6938 0.6938
Brugia malayi histone deacetylase 1 (HD1) 0.0095 0.4169 0.6307
Schistosoma mansoni glutamate receptor AMPA 0.0106 0.5189 0.6348
Leishmania major histone deacetylase, putative 0.0119 0.6373 0.9029
Brugia malayi Histone deacetylase family protein 0.0119 0.6373 0.9641
Echinococcus multilocularis nmda type glutamate receptor 0.0114 0.5957 0.5957
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0102 0.4878 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0106 0.5189 0.785
Loa Loa (eye worm) histone deacetylase 7A 0.0119 0.6373 0.9641
Schistosoma mansoni glutamate receptor NMDA 0.0106 0.5189 0.6348
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0121 0.661 1
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.0121 0.661 1
Echinococcus multilocularis NMDA receptor 0.0072 0.211 0.211
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0102 0.4878 1
Toxoplasma gondii histone deacetylase HDAC3 0.0095 0.4169 0.6307
Toxoplasma gondii histone deacetylase HDAC1 0.0119 0.6373 0.9641
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0159 1 1
Schistosoma mansoni histone deacetylase hda2 0.0125 0.6938 0.8489
Echinococcus multilocularis glutamate receptor 2 0.0106 0.5189 0.5189
Echinococcus granulosus histone deacetylase 1 0.0095 0.4169 0.4169
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0126 0.7015 0.7015
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0121 0.661 0.661
Echinococcus multilocularis histone deacetylase 6 0.0119 0.6373 0.6373
Schistosoma mansoni histone deacetylase 4 5 0.0119 0.6373 0.7797
Schistosoma mansoni histone deacetylase 4 5 0.0119 0.6373 0.7797
Brugia malayi histone deacetylase 3 (HD3) 0.0095 0.4169 0.6307

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 395 uM Inhibitory concentaration against HSV-1 ribonucleotide reductase R1 protein binding ChEMBL. 1310120
IC50 (binding) = 395 uM Inhibitory concentaration against HSV-1 ribonucleotide reductase R1 protein binding ChEMBL. 1310120
Inhibition (binding) = 0.7 % Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding relative to Ac-VZV R2-(298-306) ChEMBL. 1310120
Inhibition (binding) = 0.7 % Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding relative to Ac-VZV R2-(298-306) ChEMBL. 1310120

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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