Detailed information for compound 1758534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 643.766 | Formula: C31H53N3O11
  • H donors: 2 H acceptors: 3 LogP: 1.53 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(c2c1CN(CC=C(C)C)[C@H](CN2)C)[N+](=O)[O-]
  • InChi: 1S/C31H53N3O11/c1-26(2)6-7-33-25-28-30(5-4-29(34(36)37)31(28)32-24-27(33)3)45-23-22-44-21-20-43-19-18-42-17-16-41-15-14-40-13-12-39-11-10-38-9-8-35/h4-6,27,32,35H,7-25H2,1-3H3/t27-/m0/s1
  • InChiKey: OJDMZXBANQRVAG-MHZLTWQESA-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
Brugia malayi dihydrofolate reductase family protein 0.0578 0.1596 0.1473
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0866 0.3324 0.2056
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0578 0.1596 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1336 0.6154 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1297 0.5916 0.9555
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1063 0.4513 0.6931
Loa Loa (eye worm) phosphatidylinositol 3 0.1703 0.8359 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1336 0.6154 1
Loa Loa (eye worm) hypothetical protein 0.0866 0.3324 0.3535
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0866 0.3324 0.2056
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1336 0.6154 1
Brugia malayi Dihydrofolate reductase 0.0578 0.1596 0.1473
Trypanosoma brucei pteridine reductase 1 0.1057 0.4473 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0918 0.3639 0.5294
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0918 0.3639 0.5294
Loa Loa (eye worm) hypothetical protein 0.0471 0.0952 0.0489
Leishmania major pteridine reductase 1 0.1071 0.4557 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0578 0.1596 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0866 0.3324 0.4706
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1336 0.6154 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1336 0.6154 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0593 0.1684 0.1637
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0645 0.1998 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1976 1 1
Schistosoma mansoni dihydrofolate reductase 0.0578 0.1596 0.0857
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.064 0.1968 0.2168
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1336 0.6154 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0447 0.0809 0.0426
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1336 0.6154 1
Entamoeba histolytica hypothetical protein 0.1063 0.4513 0.6931
Loa Loa (eye worm) dihydrofolate reductase 0.0578 0.1596 0.1316
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0578 0.1596 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0578 0.1596 0.5
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.1976 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) > 100 uM Cytotoxicity against human MT2 cells after 5 days by MTT assay ChEMBL. 23380374

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.

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