Detailed information for compound 1507914

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.099 | Formula: C31H32ClN9
  • H donors: 3 H acceptors: 4 LogP: 7.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN1CCN(CC1)c1nc(Nc2ccc(cc2)Nc2ccnc3c2ccc(c3)Cl)nc(n1)Nc1ccc(cc1)C
  • InChi: 1S/C31H32ClN9/c1-3-40-16-18-41(19-17-40)31-38-29(35-24-7-4-21(2)5-8-24)37-30(39-31)36-25-11-9-23(10-12-25)34-27-14-15-33-28-20-22(32)6-13-26(27)28/h4-15,20H,3,16-19H2,1-2H3,(H,33,34)(H2,35,36,37,38,39)
  • InChiKey: KGOKGWGUTDCYAR-UHFFFAOYSA-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
Trichomonas vaginalis ap endonuclease, putative 0.00247852 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.00247852 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.00247852 0 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0810067 1 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0293215 0.341826 0.341826
Trichomonas vaginalis ap endonuclease, putative 0.00247852 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.00247852 0 0.5
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0293215 0.341826 0.341826
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0810067 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0810067 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.00247852 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.00247852 0 0.5
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0810067 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.00247852 0 0.5
Toxoplasma gondii fructose-bisphospatase I 0.0293215 0.341826 0.341826
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0810067 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0810067 1 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0810067 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.00247852 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.00247852 0 0.5
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0293215 0.341826 0.341826
Toxoplasma gondii fructose-bisphospatase II 0.0810067 1 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0293215 0.341826 0.341826
Leishmania major 0.0810067 1 1
Brugia malayi fructose-1,6-bisphosphatase 0.0810067 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11.9 nM Antimalarial activity against chloroquine-resistant Plasmodium falciparum 3D7 infected in erythrocytes after 72 hrs by syber green 1 assay ChEMBL. 21194812

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21194812

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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