Detailed information for compound 228457

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.39 | Formula: C18H21N5O5
  • H donors: 4 H acceptors: 6 LogP: 0.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)OC
  • InChi: 1S/C18H21N5O5/c1-27-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12?,14-,15-,18?/m0/s1
  • InChiKey: LZNPQLJNXKVMMY-TYTGLVAOSA-N  


Substructure search Similarity search

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
Toxoplasma gondii kinase, pfkB family protein 0.0105 0.0442 0.277
Trypanosoma cruzi hypothetical protein, conserved 0.0172 0.1203 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0172 0.1203 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.008 0.015 0.0358
Loa Loa (eye worm) hypothetical protein 0.008 0.015 0.015
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0174 0.1233 0.5
Echinococcus granulosus Tolloid protein 1 0.008 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.0172 0.1203 0.1203
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0174 0.1233 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.008 0.015 0.015
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0201 0.1542 0.5
Onchocerca volvulus 0.0172 0.1203 0.3994
Echinococcus granulosus laminin 0.008 0.015 0.015
Onchocerca volvulus 0.0329 0.3013 1
Brugia malayi Fibulin-1 precursor 0.008 0.015 0.0358
Loa Loa (eye worm) hypothetical protein 0.008 0.015 0.015
Echinococcus granulosus tissue type plasminogen activator 0.0172 0.1203 0.1203
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.008 0.015 0.015
Plasmodium falciparum cysteine repeat modular protein 1 0.0172 0.1203 0.5
Trypanosoma brucei adenosine kinase, putative 0.0105 0.0442 0.5
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0174 0.1233 0.5
Brugia malayi Kringle domain containing protein 0.0172 0.1203 0.2875
Loa Loa (eye worm) hypothetical protein 0.008 0.015 0.015
Loa Loa (eye worm) TK/ROR protein kinase 0.0172 0.1203 0.1203
Echinococcus multilocularis adenosine kinase 0.0105 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.0329 0.3013 0.3013
Onchocerca volvulus 0.0093 0.0304 0.1011
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0939 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0172 0.1203 0.1203
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0116 0.0572 0.0572
Echinococcus multilocularis fibrillin 1 0.008 0.015 0.015
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0939 1 1
Schistosoma mansoni hypothetical protein 0.0172 0.1203 0.1203
Loa Loa (eye worm) hypothetical protein 0.008 0.015 0.015
Trypanosoma brucei adenosine kinase, putative 0.0105 0.0442 0.5
Schistosoma mansoni adenosine kinase 0.0105 0.0442 0.0442
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0939 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0329 0.3013 0.3013
Loa Loa (eye worm) hypothetical protein 0.0329 0.3013 0.3013
Echinococcus multilocularis laminin 0.008 0.015 0.015
Brugia malayi hypothetical protein 0.0431 0.4185 1
Brugia malayi Protein kinase domain containing protein 0.0172 0.1203 0.2875
Onchocerca volvulus Arrow homolog 0.008 0.015 0.0498
Toxoplasma gondii kringle domain-containing protein 0.0172 0.1203 1
Leishmania major hypothetical protein, conserved 0.0172 0.1203 1
Schistosoma mansoni adenosine kinase 0.0105 0.0442 0.0442
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.008 0.015 0.015
Echinococcus multilocularis Tolloid protein 1 0.008 0.015 0.015
Brugia malayi Trypsin family protein 0.0329 0.3013 0.7199
Loa Loa (eye worm) bone morphogenetic protein 1b 0.008 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.008 0.015 0.015
Schistosoma mansoni egf-like domain protein 0.008 0.015 0.015
Echinococcus granulosus adenosine kinase 0.0105 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.0105 0.0442 0.0442
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.008 0.015 0.0358
Onchocerca volvulus 0.0263 0.2249 0.7466
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0329 0.3013 0.3013
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0174 0.1233 1
Brugia malayi Adenosine kinase-like 0.0105 0.0442 0.1056

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) NA 0 mM Inhibition of Trypanosoma brucei phosphoglycerate kinase (PGK); inactive at 4 mM ChEMBL. 11063610

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.