Detailed information for compound 1561986

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.456 | Formula: C24H21N5O
  • H donors: 0 H acceptors: 2 LogP: 4.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc2c(c1)oc1c(n2)c2ccccc2/c(=N\c2ncccn2)/c1)CC
  • InChi: 1S/C24H21N5O/c1-3-29(4-2)16-10-11-19-21(14-16)30-22-15-20(28-24-25-12-7-13-26-24)17-8-5-6-9-18(17)23(22)27-19/h5-15H,3-4H2,1-2H3/b28-20-
  • InChiKey: HBZOIQRVTZEZHG-RRAHZORUSA-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 fructose-bisphosphate aldolase, putative 0.0296 0.6031 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0145 0.2093 0.5
Echinococcus granulosus fructose 16 bisphosphatase 1 0.011221 0.5 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.6031 0.5
Leishmania major 0.011221 0.5 0.5
Toxoplasma gondii fructose-bisphospatase II 0.011221 0.5 0.5
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.011221 0.5 0.5
Brugia malayi fructose-1,6-bisphosphatase 0.011221 0.5 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0152 0.2287 0.5
Onchocerca volvulus 0.0449 1 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0296 0.6031 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.011221 0.5 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.6031 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.6031 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0152 0.2287 0.2287
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0152 0.2287 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.011221 0.5 0.5
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0152 0.2287 1
Toxoplasma gondii fructose-bisphospatase II 0.0152 0.2287 0.5
Leishmania major 0.0152 0.2287 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0296 0.6031 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0296 0.6031 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.011221 0.5 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.6031 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0145 0.2093 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0296 0.6031 0.5
Trypanosoma brucei fructose-1,6-bisphosphatase 0.011221 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0449 1 1
Brugia malayi fructose-1,6-bisphosphatase 0.0152 0.2287 0.2287
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0145 0.2093 0.5
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0152 0.2287 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0152 0.2287 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.6031 0.5
Loa Loa (eye worm) hypothetical protein 0.0449 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.6031 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.011221 0.5 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0152 0.2287 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.6031 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.005 uM Antimalarial activity against chloroquine and pyrimethamine resistant Plasmodium falciparum K1 ChEMBL. 24900219
Inhibition (functional) = 3.3 % Antimalarial activity against Plasmodium berghei NK-65 infected in ICR mouse assessed as inhibition of parasitemia at 100 mg/kg, po administered as single dose on day 1 measured on day 4 ChEMBL. 24900219
MSD (functional) = 6.3 day Antimalarial activity against Plasmodium berghei NK-65 infected in ICR mouse assessed as survival days at 100 mg/kg, po administered as single dose (Rvb = 6 days) ChEMBL. 24900219

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 24900219

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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