Detailed information for compound 1085073

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 575.362 | Formula: C21H22IN9O3
  • H donors: 3 H acceptors: 6 LogP: 4.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)c1nc(NN=Cc2cc(I)ccc2O)nc(n1)Nc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C21H22IN9O3/c1-29-8-10-30(11-9-29)21-26-19(24-16-3-5-17(6-4-16)31(33)34)25-20(27-21)28-23-13-14-12-15(22)2-7-18(14)32/h2-7,12-13,32H,8-11H2,1H3,(H2,24,25,26,27,28)
  • InChiKey: RPBJMJLBJAAJOW-UHFFFAOYSA-N  


Substructure search Similarity search

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
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0339834 1 0.5
Trypanosoma brucei WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.00355405 0.00295839 0.5
Schistosoma mansoni phospholipase A-2-activating protein 0.00355405 0.00295839 0.5
Toxoplasma gondii PUL domain-containing protein 0.00528593 0.0597048 0.5
Loa Loa (eye worm) WD domain-containing protein 0.00355405 0.00295839 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0339834 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.00441343 0.0311167 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0339834 1 0.5
Echinococcus multilocularis phospholipase A 2 activating protein 0.00528593 0.0597048 0.5
Entamoeba histolytica fatty acid elongase, putative 0.00441343 0.0311167 1
Trypanosoma cruzi WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.00528593 0.0597048 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0339834 1 0.5
Trichomonas vaginalis phospholipase A-2-activating protein, putative 0.00528593 0.0597048 1
Leishmania major hypothetical protein, conserved 0.00528593 0.0597048 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0339834 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.00441343 0.0311167 1
Trypanosoma cruzi WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.00528593 0.0597048 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0339834 1 0.5
Echinococcus granulosus phospholipase A 2 activating protein 0.00528593 0.0597048 0.5
Entamoeba histolytica fatty acid elongase, putative 0.00441343 0.0311167 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0339834 1 1
Entamoeba histolytica fatty acid elongase, putative 0.00441343 0.0311167 1
Brugia malayi WD domain containing protein 0.00528593 0.0597048 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0339834 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 = 47.66 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.316 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.383 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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