Detailed information for compound 1791278

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.847 | Formula: C22H25Cl3N8
  • H donors: 4 H acceptors: 0 LogP: 3.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cccc2c1C(/C=N/NC1=NCCN1)c1c(C2/C=N/NC2=NCCN2)cccc1.Cl.Cl
  • InChi: 1S/C22H23ClN8.2ClH/c23-19-7-3-6-16-17(12-28-30-21-24-8-9-25-21)14-4-1-2-5-15(14)18(20(16)19)13-29-31-22-26-10-11-27-22;;/h1-7,12-13,17-18H,8-11H2,(H2,24,25,30)(H2,26,27,31);2*1H/b28-12+,29-13+;;
  • InChiKey: IJXIDCSFPFXGNK-IVJWAPCLSA-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
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0404 0.3261 0.3261
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0981 1 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0981 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0981 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0125 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0981 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0981 1 1
Onchocerca volvulus 0.0125 0 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.046 0.3919 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0175 0.0593 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0175 0.0593 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.046 0.3919 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0981 1 1
Schistosoma mansoni patched 1 0.0404 0.3261 0.3261
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0125 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0404 0.3261 0.3261
Echinococcus multilocularis Niemann Pick C1 protein 0.0404 0.3261 0.3261
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.046 0.3919 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0175 0.0593 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0404 0.3261 0.3261
Echinococcus multilocularis protein dispatched 1 0.0404 0.3261 0.3261
Echinococcus granulosus Protein patched homolog 1 0.0404 0.3261 0.3261
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.046 0.3919 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0981 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0404 0.3261 0.3261
Echinococcus multilocularis protein patched 0.0404 0.3261 0.3261
Loa Loa (eye worm) hypothetical protein 0.0981 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.0404 0.3261 0.3261
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0404 0.3261 0.3261
Brugia malayi CHE-14 protein 0.0404 0.3261 0.3261
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0981 1 1

Activities

Activity type Activity value Assay description Source Reference
ILS (functional) = 100 % Percent increase in median life span of BDF1 mice with P-388 leukemia at dose 50 mg/kg administered intraperitoneally ChEMBL. 6806475
ILS (functional) = 153 % Percent increase in median life span of BDF1 mice with B-16 melanoma at dose 50 mg/kg administered intraperitoneally ChEMBL. 6806475

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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