Detailed information for compound 335953

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.005 | Formula: C12H16BF2N4O10P3----
  • H donors: 2 H acceptors: 9 LogP: -2.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Nc1nc(O)c2c(c1)n(cn2)C1CCC(O1)COP(=O)(OP(=O)(C(P(=O)([O-])[O-])(F)F)[O-])[BH3-]
  • InChi: 1S/C12H19BF2N4O10P3/c13-32(26,29-31(24,25)12(14,15)30(21,22)23)27-4-6-1-2-9(28-6)19-5-17-10-7(19)3-8(16)18-11(10)20/h3,5-6,9H,1-2,4H2,13H3,(H,24,25)(H3,16,18,20)(H2,21,22,23)/q-1/p-3
  • InChiKey: XDXLBXVSRZIWMV-UHFFFAOYSA-K  

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3343 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3343 1 1
Onchocerca volvulus Legumain homolog 0.3343 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3343 1 1
Trypanosoma cruzi ribonuclease H1, putative 0.0027 0.0008 0.0036
Schistosoma mansoni glycosylphosphatidylinositol:protein transamidase (C13 family) 0.0776 0.2265 0.2265
Entamoeba histolytica GPI-anchor transamidase, putative 0.0776 0.2265 1
Schistosoma mansoni hypothetical protein 0.2567 0.7663 0.7663
Brugia malayi RNase H family protein 0.0027 0.0008 0.0008
Giardia lamblia GPI-anchor transamidase, putative 0.0776 0.2265 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3343 1 1
Giardia lamblia Ribonuclease H 0.0027 0.0008 0.0036
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0776 0.2265 0.2265
Trypanosoma brucei ribonuclease H1 0.0027 0.0008 0.0036
Toxoplasma gondii peptidase c13 family protein 0.0776 0.2265 1
Toxoplasma gondii ribonuclease HI protein 0.0027 0.0008 0.0036
Loa Loa (eye worm) peptidase C13 family protein 0.3343 1 1
Schistosoma mansoni hemoglobinase (C13 family) 0.3343 1 1
Treponema pallidum ribonuclease H (rnhA) 0.0027 0.0008 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0015 0.0066
Schistosoma mansoni phosphoglucomutase 0.0027 0.0008 0.0008
Plasmodium falciparum GPI-anchor transamidase, putative 0.0776 0.2265 1
Echinococcus multilocularis GPI anchor transamidase 0.0776 0.2265 1
Leishmania major GPI-anchor transamidase subunit 8 (GPI8), putative 0.0776 0.2265 1
Schistosoma mansoni phosphoglucomutase 0.0027 0.0008 0.0008
Echinococcus multilocularis ribonuclease H1 0.0027 0.0008 0.0036
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3343 1 1
Trichomonas vaginalis ribonuclease H1, putative 0.0027 0.0008 0.0008
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0015 0.0066
Brugia malayi GPI-anchor transamidase 0.0776 0.2265 0.2265
Schistosoma mansoni hypothetical protein 0.01 0.0229 0.0229
Leishmania major ribonuclease H1, putative 0.0027 0.0008 0.0036
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3343 1 1
Brugia malayi RNase H family protein 0.0027 0.0008 0.0008
Trypanosoma brucei RNA helicase, putative 0.01 0.0229 0.1011
Schistosoma mansoni phosphoglucomutase 0.0027 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0776 0.2265 0.2265
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0776 0.2265 0.2265
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.3343 1 1
Trypanosoma cruzi cysteine peptidase, Clan CD, family C13, putative 0.0776 0.2265 1
Echinococcus granulosus ribonuclease H1 0.0027 0.0008 0.0036
Trypanosoma cruzi ribonuclease H1, putative 0.0027 0.0008 0.0036
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0776 0.2265 0.2265
Trypanosoma brucei GPI-anchor transamidase subunit 8 (GPI8) 0.0776 0.2265 1
Plasmodium vivax GPI-anchor transamidase, putative 0.0776 0.2265 1
Schistosoma mansoni hemoglobinase (C13 family) 0.3343 1 1
Trypanosoma brucei unspecified product 0.0029 0.0015 0.0066
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0.0008 0.5
Echinococcus granulosus GPI anchor transamidase 0.0776 0.2265 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0015 0.0066
Brugia malayi RNase H family protein 0.0027 0.0008 0.0008
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.3343 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0015 0.0066

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.071 uM Inhibitory constant against HIV-1 reverse transcriptase ChEMBL. 15801860

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.