Detailed information for compound 1565992

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 219.712 | Formula: C9H18ClN3O
  • H donors: 1 H acceptors: 1 LogP: 1.97 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1CCCN=C1/C=N/O.Cl
  • InChi: 1S/C9H17N3O.ClH/c1-2-3-6-12-7-4-5-10-9(12)8-11-13;/h8,13H,2-7H2,1H3;1H/b11-8+;
  • InChiKey: BYESMRQMYHMOKJ-YGCVIUNWSA-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
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) 0.0218 0 0.5
Leishmania major serine/threonine-protein kinase, putative 0.138 1 1
Echinococcus multilocularis serine:threonine protein kinase Nek1 0.1344 0.9698 0.5
Giardia lamblia Kinase, NEK 0.138 1 0.5
Trypanosoma brucei Serine/threonine-protein kinase NEK16, putative 0.138 1 0.5
Echinococcus granulosus serine:threonine protein kinase Nek1 0.1344 0.9698 0.5
Trichomonas vaginalis CAMK family protein kinase 0.138 1 1
Leishmania major protein kinase, putative 0.138 1 1
Onchocerca volvulus 0.0461 0.209 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0461 0.209 0.5
Trichomonas vaginalis CAMK family protein kinase 0.138 1 1
Plasmodium falciparum NIMA related kinase 2 0.138 1 0.5
Plasmodium vivax serine/threonine-protein kinase Nek1, putative 0.138 1 0.5
Trypanosoma cruzi NIMA-related kinase, putative 0.138 1 1
Trichomonas vaginalis CAMK family protein kinase 0.138 1 1
Leishmania major protein kinase, putative,serine/threonine-protein kinase Nek1, putative 0.138 1 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpB 0.0218 0 0.5
Plasmodium falciparum NIMA related kinase 4 0.138 1 0.5
Toxoplasma gondii NEK kinase 0.138 1 0.5
Trypanosoma cruzi Serine/threonine-protein kinase NEK11, putative 0.138 1 1
Onchocerca volvulus 0.0461 0.209 0.5
Trypanosoma cruzi Serine/threonine-protein kinase NEK16, putative 0.138 1 1
Trypanosoma cruzi Serine/threonine-protein kinase NEK11, putative 0.138 1 1
Trichomonas vaginalis CAMK family protein kinase 0.138 1 1
Toxoplasma gondii NEK kinase 0.138 1 0.5
Plasmodium vivax serine/threonine-protein kinase NEK4, putative 0.138 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.138 1 0.5
Toxoplasma gondii NEK kinase 0.138 1 0.5
Trichomonas vaginalis STE family protein kinase 0.138 1 1
Trypanosoma brucei Serine/threonine-protein kinase NEK11, putative 0.138 1 0.5
Trypanosoma brucei NIMA-related protein kinase 0.138 1 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0461 0.209 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Protection against Sp-GB-Am-induced toxicity in ip dosed Swiss-Webster mouse assessed as animal survival administered for 5 mins after Sp-GB-Am challenge measured after 24 hrs ChEMBL. 22206546
Activity (functional) Protection against Sp-GB-Am-induced toxicity in Swiss-Webster mouse assessed as animal survival at 36.2 umol/mg, ip administered for 5 mins after Sp-GB-Am challenge measured after 24 hrs ChEMBL. 22206546
Activity (functional) Protection against Sp-GB-Am-induced toxicity in Swiss-Webster mouse assessed as animal survival at 146 umol/mg, ip administered for 5 mins after Sp-GB-Am challenge measured after 24 hrs ChEMBL. 22206546
IC50 (binding) = 157 uM Inhibition of human recombinant AChE using acetylthiocholine as substrate after 1 hr by Ellman method ChEMBL. 22206546
IC50 (binding) > 200 uM Inhibition of human recombinant BChE using butyrylthiocholine as substrate after 20 mins by Ellman method ChEMBL. 22206546

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

1 literature reference was collected for this gene.

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