Detailed information for compound 200153

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.521 | Formula: C21H35N3O3
  • H donors: 4 H acceptors: 3 LogP: 2.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@@]2([C@@]1(O)CC[C@@H]2/C=N/NC(=O)N)C)C
  • InChi: 1S/C21H35N3O3/c1-19-8-6-15(25)11-13(19)3-4-17-16(19)7-9-20(2)14(5-10-21(17,20)27)12-23-24-18(22)26/h12-17,25,27H,3-11H2,1-2H3,(H3,22,24,26)/b23-12+/t13-,14-,15+,16?,17?,19+,20-,21+/m1/s1
  • InChiKey: BSFYWJWWFDTBKS-KNPYSGCSSA-N  

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
Brugia malayi hypothetical protein 0.0582 1 0.5
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0582 1 1
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0582 1 1
Loa Loa (eye worm) hypothetical protein 0.0582 1 1
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0582 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0125 0 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0582 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0582 1 1
Giardia lamblia Hypothetical protein 0.0582 1 0.5
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0125 0 0.5
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0582 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0582 1 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0582 1 0.5
Echinococcus granulosus equilibrative nucleoside transporter 0.0582 1 1
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0481 0.7787 0.7787
Schistosoma mansoni transmemberane protein 0.0125 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0582 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0582 1 0.5
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0582 1 1
Entamoeba histolytica nucleoside transporter, putative 0.0582 1 0.5

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) = 5.1 Displacement of [3H]-ouabain from dog kidney Na+/K+ ATPase ChEMBL. 8765522
pKa (ADMET) = 1.78 Acid dissociation constant of the compound was determined ChEMBL. 8765522

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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