Detailed information for compound 402748

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1258.89 | Formula: C45H68I2N10O16
  • H donors: 14 H acceptors: 16 LogP: 0.24 Rotable bonds: 39
    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)CC(=O)N)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](Cc1cc(I)c(c(c1)I)O)NC(=O)C)C)C
  • InChi: 1S/C45H68I2N10O16/c1-10-20(6)35(43(70)53-28(15-31(48)60)40(67)52-29(16-33(62)63)41(68)54-30(45(72)73)11-18(2)3)57-42(69)34(19(4)5)56-44(71)36(22(8)58)55-32(61)17-49-38(65)21(7)50-39(66)27(51-23(9)59)14-24-12-25(46)37(64)26(47)13-24/h12-13,18-22,27-30,34-36,58,64H,10-11,14-17H2,1-9H3,(H2,48,60)(H,49,65)(H,50,66)(H,51,59)(H,52,67)(H,53,70)(H,54,68)(H,55,61)(H,56,71)(H,57,69)(H,62,63)(H,72,73)/t20-,21+,22-,27+,28+,29+,30+,34+,35+,36+/m1/s1
  • InChiKey: NFVXZGLFAMYBLB-QMOADERGSA-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 ribonucleotide reductase M1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit Get druggable targets OG5_126839 All targets in OG5_126839
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain Get druggable targets OG5_126839 All targets in OG5_126839
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha Get druggable targets OG5_126839 All targets in OG5_126839
Trypanosoma congolense ribonucleoside-diphosphate reductase large chain Get druggable targets OG5_126839 All targets in OG5_126839
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) Get druggable targets OG5_126839 All targets in OG5_126839
Candida albicans one of two likely ribonucleotide reductase large subunit genes similar to S. cerevisiae RNR1 (YER070W) and RNR3 (YIL066C) Get druggable targets OG5_126839 All targets in OG5_126839
Leishmania braziliensis ribonucleoside-diphosphate reductase large chain, putative Get druggable targets OG5_126839 All targets in OG5_126839
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative Get druggable targets OG5_126839 All targets in OG5_126839
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative Get druggable targets OG5_126839 All targets in OG5_126839
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) Get druggable targets OG5_126839 All targets in OG5_126839
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative Get druggable targets OG5_126839 All targets in OG5_126839
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative Get druggable targets OG5_126839 All targets in OG5_126839
Babesia bovis ribonucleoside-diphosphate reductase large chain Get druggable targets OG5_126839 All targets in OG5_126839
Trypanosoma congolense ribonucleoside-diphosphate reductase large chain Get druggable targets OG5_126839 All targets in OG5_126839
Candida albicans one of two likely ribonucleotide reductase large subunit genes similar to S. cerevisiae RNR1 (YER070W) and RNR3 (YIL066C) Get druggable targets OG5_126839 All targets in OG5_126839
Cryptosporidium parvum ribonucleotide-diphosphate reductase large chain; RIR1; c-terminal PFL-like glycyl radical enzymes-like fold Get druggable targets OG5_126839 All targets in OG5_126839
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) Get druggable targets OG5_126839 All targets in OG5_126839
Neospora caninum ribonucleoside-diphosphate reductase, large subunit, putative Get druggable targets OG5_126839 All targets in OG5_126839
Leishmania mexicana ribonucleoside-diphosphate reductase large chain, putative Get druggable targets OG5_126839 All targets in OG5_126839
Trypanosoma brucei gambiense ribonucleoside-diphosphate reductase large chain Get druggable targets OG5_126839 All targets in OG5_126839
Leishmania donovani ribonucleoside-diphosphate reductase large chain, putative Get druggable targets OG5_126839 All targets in OG5_126839
Leishmania infantum ribonucleoside-diphosphate reductase large chain, putative Get druggable targets OG5_126839 All targets in OG5_126839
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative Get druggable targets OG5_126839 All targets in OG5_126839
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain Get druggable targets OG5_126839 All targets in OG5_126839
Echinococcus granulosus ribonucleoside diphosphate reductase large Get druggable targets OG5_126839 All targets in OG5_126839
Candida albicans one of two likely ribonucleotide reductase large subunit genes similar to S. cerevisiae RNR1 (YER070W) and RNR3 (YIL066C) Get druggable targets OG5_126839 All targets in OG5_126839
Candida albicans one of two likely ribonucleotide reductase large subunit genes similar to S. cerevisiae RNR1 (YER070W) and RNR3 (YIL066C) Get druggable targets OG5_126839 All targets in OG5_126839
Plasmodium knowlesi ribonucleoside-diphosphate reductase large subunit, putative Get druggable targets OG5_126839 All targets in OG5_126839
Plasmodium berghei ribonucleoside-diphosphate reductase large subunit, putative Get druggable targets OG5_126839 All targets in OG5_126839
Schistosoma japonicum ko:K00525 ribonucleoside-diphosphate reductase alpha chain [EC1.17.4.1A], putative Get druggable targets OG5_126839 All targets in OG5_126839
Echinococcus multilocularis ribonucleoside diphosphate reductase large Get druggable targets OG5_126839 All targets in OG5_126839
Plasmodium yoelii ribonucleoside-diphosphate reductase large chain Get druggable targets OG5_126839 All targets in OG5_126839
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha Get druggable targets OG5_126839 All targets in OG5_126839
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha Get druggable targets OG5_126839 All targets in OG5_126839
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit Get druggable targets OG5_126839 All targets in OG5_126839
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha Get druggable targets OG5_126839 All targets in OG5_126839
Theileria parva ribonucleotide-diphosphate reductase large subunit, putative Get druggable targets OG5_126839 All targets in OG5_126839
Cryptosporidium hominis ribonucleoside-diphosphate reductase large chain (ribonucleotide reductase R1 subunit) Get druggable targets OG5_126839 All targets in OG5_126839
Leishmania major ribonucleoside-diphosphate reductase large chain, putative Get druggable targets OG5_126839 All targets in OG5_126839
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
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0167 1 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0167 1 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0102 0 0.5
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0121 0.295 0.5
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0167 1 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0167 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0167 1 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0167 1 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0167 1 1
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0102 0 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0167 1 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0167 1 0.5
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0167 1 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0167 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0167 1 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0167 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0102 0 0.5
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0167 1 1
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0102 0 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0167 1 1
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0121 0.295 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0167 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 uM Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding ChEMBL. 1310120
IC50 (binding) = 8 uM Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding ChEMBL. 1310120
Inhibition (binding) = 33 % Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding relative to Ac-VZV R2-(298-306) ChEMBL. 1310120
Inhibition (binding) = 33 % 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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