Detailed information for compound 1914458

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.458 | Formula: C21H22FN9
  • H donors: 2 H acceptors: 5 LogP: 2.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccnc1Nc1ncc(cn1)c1cnc2n1nc(NCCN1CCCC1)cc2
  • InChi: 1S/C21H22FN9/c22-16-4-3-7-24-20(16)28-21-26-12-15(13-27-21)17-14-25-19-6-5-18(29-31(17)19)23-8-11-30-9-1-2-10-30/h3-7,12-14H,1-2,8-11H2,(H,23,29)(H,24,26,27,28)
  • InChiKey: RGKNLFDRKCNISS-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
Trypanosoma brucei phosphomannose isomerase 0.0170735 0.480375 1
Leishmania major phosphomannose isomerase 0.0170735 0.480375 1
Brugia malayi Methionine aminopeptidase protein type I 0.00367481 0.0175419 0.0365171
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0170735 0.480375 1
Plasmodium falciparum mannose-6-phosphate isomerase, putative 0.0170735 0.480375 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.00367481 0.0175419 0.0175419
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.00367481 0.0175419 0.0175419
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA 0.0170735 0.480375 0.5
Echinococcus granulosus mannose 6 phosphate isomerase 0.0170735 0.480375 0.480375
Toxoplasma gondii phosphomannose isomerase type I protein 0.0170735 0.480375 1
Entamoeba histolytica phosphomannose isomerase, putative 0.0170735 0.480375 1
Trichomonas vaginalis mannose-6-phosphate isomerase, putative 0.0170735 0.480375 0.5
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0170735 0.480375 1
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0321162 1 1
Schistosoma mansoni mannose-6-phosphate isomerase 0.0170735 0.480375 1
Trypanosoma cruzi phosphomannose isomerase, putative 0.0170735 0.480375 1
Mycobacterium tuberculosis Probable mannose-6-phosphate isomerase ManA (phosphomannose isomerase) (phosphomannoisomerase) (PMI) (phosphohexoisomerase) (pho 0.00921179 0.208807 0.5
Mycobacterium leprae probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO 0.00921179 0.208807 0.5
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0170735 0.480375 1
Trypanosoma cruzi phosphomannose isomerase, putative 0.0170735 0.480375 1
Echinococcus multilocularis mannose 6 phosphate isomerase 0.0170735 0.480375 0.480375
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0321162 1 1
Plasmodium vivax mannose-6-phosphate isomerase, putative 0.0170735 0.480375 1
Loa Loa (eye worm) methionine aminopeptidase type I 0.00367481 0.0175419 0.0365171
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0170735 0.480375 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 1 uM Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as parasite growth inhibition by measuring merozoite invasion of red blood cells after 48 hrs by FACS analysis ChEMBL. 24689770

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 24689770

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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