Detailed information for compound 1767546

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.21 | Formula: C15H15IN4O
  • H donors: 2 H acceptors: 0 LogP: 1.97 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)c1ccc(cc1)COc1ccc(cc1I)C(=N)N
  • InChi: 1S/C15H15IN4O/c16-12-7-11(15(19)20)5-6-13(12)21-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H3,17,18)(H3,19,20)
  • InChiKey: SGJKGZYNSKMOEM-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Acrosin Starlite/ChEMBL References

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 6-phosphofructo-2-kinase 2 0.0596 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0358 0.2852 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0358 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0596 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0358 0.2852 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0606 1 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0596 0.9706 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0606 1 1
Loa Loa (eye worm) hypothetical protein 0.0596 0.9706 0.9604
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0596 0.9706 0.9706
Mycobacterium ulcerans hypothetical protein 0.0358 0.2852 0.5
Loa Loa (eye worm) hypothetical protein 0.0606 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0358 0.2852 0.5
Onchocerca volvulus 0.0606 1 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0606 1 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0606 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0606 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0606 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.006 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 ChEMBL. 23871911
IC50 (functional) = 0.017 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 after 72 hrs by Alamar blue assay ChEMBL. 23871911
IC50 (functional) = 1.94 uM Antileishmanial activity against amastigotes of Leishmania donovani MHOM/SD/62/IS-CL2D ChEMBL. 23871911
Ki (binding) = 0.45 uM Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis ChEMBL. 722718
MSD (functional) > 41.5 day Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 infected in NMRI mouse assessed as mean survival days at 5 mg/kg, ip administered for 4 days ChEMBL. 23871911

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 23871911
Trypanosoma brucei gambiense 23871911
Plasmodium falciparum 23871911

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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