Detailed information for compound 1265546

Basic information

Technical information
  • TDR Targets ID: 1265546
  • Name: 2-[(1S,2S,3S,4S,5S,6R)-5-(diaminomethylidenea mino)-2-[(2S,3R,4R,5S)-3-[(2S,3S,4R,5S,6R)-4, 5-dihydroxy-6-(hydroxymethyl)-3-methylaminoox an-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-met hyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl ]guanidine
  • 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](O[C@H]2[C@@H](O[C@@H]3[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-MACQNSOMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(1S,2S,3S,4S,5S,6R)-2-[(2S,3R,4R,5S)-3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylamino-tetrahydropyran-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine
  • 2-[(1S,2S,3S,4S,5S,6R)-2-[[(2S,3R,4R,5S)-3-[[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylamino-2-tetrahydropyranyl]oxy]-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-tetrahydrofuranyl]oxy]-5-guanidino-3,4,6-trihydroxycyclohexyl]guanidine
  • 2-[(1S,2S,3S,4S,5S,6R)-2-[(2S,3R,4R,5S)-3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-3-methylamino-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-5-methyl-4-methylol-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine
  • 2-[(1S,2S,3S,4S,5S,6R)-5-(diaminomethylideneamino)-2-[(2S,3R,4R,5S)-3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylamino-oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyl-oxolan-2-yl]oxy-3,4,6-trihydroxy-cyclohexyl]guanidine
  • CAS-5490-27-7
  • NCGC00016655-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus granulosus snurportin 1 0.0304 0.3794 0.7482
Echinococcus multilocularis dnaJ subfamily B 0.0405 0.5068 0.5064
Echinococcus granulosus dnaJ subfamily B 0.0405 0.5068 1
Echinococcus multilocularis snurportin 1 0.0304 0.3794 0.3789
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0212 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0281 0.0667
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0281 1
Onchocerca volvulus 0.0033 0.0333 1
Schistosoma mansoni hypothetical protein 0.0198 0.2443 0.4812
Loa Loa (eye worm) hypothetical protein 0.0033 0.0333 0.0804
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0603 0.0674
Echinococcus multilocularis cpg binding protein 0.003 0.03 0.0293
Echinococcus granulosus lamin 0.0033 0.0333 0.0642
Brugia malayi hypothetical protein 0.0016 0.012 0.0997
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0458 0.575 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.014 0.1211
Schistosoma mansoni hypothetical protein 0.0405 0.5068 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0304 0.3794 1
Onchocerca volvulus 0.0033 0.0333 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0212 1
Schistosoma mansoni lamin 0.0033 0.0333 0.0642
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0333 0.3299
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0212 1
Schistosoma mansoni hypothetical protein 0.0304 0.3794 0.7482
Plasmodium falciparum importin beta, putative 0.0029 0.0281 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0111 0.0214
Echinococcus granulosus importin subunit beta 1 0.0029 0.0281 0.054
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.003 0.0022
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0281 0.009
Echinococcus multilocularis musashi 0.0033 0.0333 0.0325
Loa Loa (eye worm) hypothetical protein 0.0016 0.0118 0.0234
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.028 0.0663
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0231 1
Echinococcus multilocularis lamin dm0 0.0033 0.0333 0.0325
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0059 0.0051
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0118 0.011
Plasmodium vivax importin-beta 2, putative 0.0029 0.0281 1
Schistosoma mansoni importin beta-1 0.0029 0.0281 0.054
Brugia malayi RNA, U transporter 1 0.0081 0.095 1
Leishmania major hypothetical protein, conserved 0.0025 0.0231 1
Brugia malayi Importin beta-1 subunit 0.0029 0.0281 0.274
Schistosoma mansoni intermediate filament proteins 0.0033 0.0333 0.0642
Brugia malayi CXXC zinc finger family protein 0.0028 0.028 0.2724
Brugia malayi intermediate filament protein 0.0033 0.0333 0.3299
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0059 0.01
Echinococcus multilocularis geminin 0.0198 0.2443 0.2437
Loa Loa (eye worm) hypothetical protein 0.0032 0.0325 0.0784
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0333 0.0804
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0685 0.1338
Schistosoma mansoni cpg binding protein 0.003 0.03 0.0578
Schistosoma mansoni cpg binding protein 0.003 0.03 0.0578
Echinococcus granulosus cpg binding protein 0.003 0.03 0.0578
Loa Loa (eye worm) hypothetical protein 0.0025 0.0231 0.0535
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.003 0.0044
Echinococcus granulosus geminin 0.0198 0.2443 0.4812
Schistosoma mansoni hypothetical protein 0.0011 0.0059 0.01
Schistosoma mansoni lamin 0.0033 0.0333 0.0642
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.014 0.0293
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0281 1
Schistosoma mansoni cpg binding protein 0.0028 0.028 0.0537
Entamoeba histolytica hypothetical protein 0.0023 0.0212 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0111 0.0214
Echinococcus granulosus lamin dm0 0.0033 0.0333 0.0642
Schistosoma mansoni hypothetical protein 0.0198 0.2443 0.4812
Echinococcus multilocularis lamin 0.0033 0.0333 0.0325
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0231 1
Brugia malayi hypothetical protein 0.0025 0.0231 0.2201
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0281 0.0273
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0118 0.0218
Echinococcus granulosus intermediate filament protein 0.0033 0.0333 0.0642
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0333 0.0804

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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