Detailed information for compound 106302

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 583.59 | Formula: C21H41N7O12
  • H donors: 13 H acceptors: 8 LogP: -8.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@@H]1O[C@@H](OC2[C@@H](OC3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3N=C(N)N)O)N=C(N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC
  • InChi: 1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15?,16?,17-,18+,21+/m0/s1
  • InChiKey: ASXBYYWOLISCLQ-PDHSBLOKSA-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
Loa Loa (eye worm) hypothetical protein 0.0016 0.0118 0.0234
Echinococcus multilocularis musashi 0.0033 0.0333 0.0325
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0281 0.009
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.003 0.0022
Echinococcus granulosus importin subunit beta 1 0.0029 0.0281 0.054
Loa Loa (eye worm) hypothetical protein 0.0015 0.0111 0.0214
Echinococcus multilocularis lamin dm0 0.0033 0.0333 0.0325
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0231 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.028 0.0663
Schistosoma mansoni lamin 0.0033 0.0333 0.0642
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0212 1
Plasmodium falciparum importin beta, putative 0.0029 0.0281 1
Schistosoma mansoni hypothetical protein 0.0304 0.3794 0.7482
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0212 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0333 0.3299
Brugia malayi hypothetical protein 0.0016 0.012 0.0997
Echinococcus granulosus lamin 0.0033 0.0333 0.0642
Echinococcus multilocularis cpg binding protein 0.003 0.03 0.0293
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0603 0.0674
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0304 0.3794 1
Onchocerca volvulus 0.0033 0.0333 1
Schistosoma mansoni hypothetical protein 0.0405 0.5068 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.014 0.1211
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0458 0.575 1
Echinococcus multilocularis snurportin 1 0.0304 0.3794 0.3789
Echinococcus granulosus dnaJ subfamily B 0.0405 0.5068 1
Echinococcus multilocularis dnaJ subfamily B 0.0405 0.5068 0.5064
Echinococcus granulosus snurportin 1 0.0304 0.3794 0.7482
Loa Loa (eye worm) hypothetical protein 0.0033 0.0333 0.0804
Schistosoma mansoni hypothetical protein 0.0198 0.2443 0.4812
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0281 1
Onchocerca volvulus 0.0033 0.0333 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0281 0.0667
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0212 1
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0281 0.0273
Brugia malayi hypothetical protein 0.0025 0.0231 0.2201
Echinococcus multilocularis lamin 0.0033 0.0333 0.0325
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0231 1
Schistosoma mansoni hypothetical protein 0.0198 0.2443 0.4812
Echinococcus granulosus lamin dm0 0.0033 0.0333 0.0642
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0333 0.0804
Echinococcus granulosus intermediate filament protein 0.0033 0.0333 0.0642
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0118 0.0218
Schistosoma mansoni hypothetical protein 0.0011 0.0059 0.01
Schistosoma mansoni lamin 0.0033 0.0333 0.0642
Echinococcus granulosus geminin 0.0198 0.2443 0.4812
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.003 0.0044
Loa Loa (eye worm) hypothetical protein 0.0025 0.0231 0.0535
Echinococcus granulosus cpg binding protein 0.003 0.03 0.0578
Schistosoma mansoni cpg binding protein 0.003 0.03 0.0578
Schistosoma mansoni cpg binding protein 0.003 0.03 0.0578
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0685 0.1338
Loa Loa (eye worm) hypothetical protein 0.0015 0.0111 0.0214
Schistosoma mansoni cpg binding protein 0.0028 0.028 0.0537
Entamoeba histolytica hypothetical protein 0.0023 0.0212 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0281 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.014 0.0293
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0059 0.01
Brugia malayi intermediate filament protein 0.0033 0.0333 0.3299
Schistosoma mansoni intermediate filament proteins 0.0033 0.0333 0.0642
Brugia malayi CXXC zinc finger family protein 0.0028 0.028 0.2724
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0333 0.0804
Loa Loa (eye worm) hypothetical protein 0.0032 0.0325 0.0784
Echinococcus multilocularis geminin 0.0198 0.2443 0.2437
Plasmodium vivax importin-beta 2, putative 0.0029 0.0281 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0118 0.011
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0059 0.0051
Brugia malayi Importin beta-1 subunit 0.0029 0.0281 0.274
Leishmania major hypothetical protein, conserved 0.0025 0.0231 1
Brugia malayi RNA, U transporter 1 0.0081 0.095 1
Schistosoma mansoni importin beta-1 0.0029 0.0281 0.054

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 50 % Inhibitory activity of the compound against HIV-1 integrase at 1 mM ChEMBL. 10841789
Inhibition (binding) < 50 % Inhibitory activity of the compound against HIV-1 integrase at 200 microM ChEMBL. 10841789
Inhibition (binding) < 50 % Inhibitory activity of the compound against HIV-1 integrase at 1 mM ChEMBL. 10841789
Inhibition (binding) < 50 % Inhibitory activity of the compound against HIV-1 integrase at 200 microM ChEMBL. 10841789
ND (binding) 0 Inhibitory activity of the compound against HIV-1 integrase at 25 microM; ND denotes No data ChEMBL. 10841789

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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