Detailed information for compound 253411

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 261.748 | Formula: C11H20ClN3O2
  • H donors: 1 H acceptors: 1 LogP: 2.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCOC[n+]1ccn(c1/C=N/O)C)C.[Cl-]
  • InChi: 1S/C11H19N3O2.ClH/c1-10(2)4-7-16-9-14-6-5-13(3)11(14)8-12-15;/h5-6,8,10H,4,7,9H2,1-3H3;1H
  • InChiKey: CJDDIPBDQJWUMQ-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
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0084 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0212 1 1
Echinococcus granulosus acetylcholinesterase 0.0212 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0084 0 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0084 0 0.5
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0084 0 0.5
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0084 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0084 0 0.5
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0084 0 0.5
Treponema pallidum methionine aminopeptidase (map) 0.0084 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0212 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0084 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0084 0 0.5
Trypanosoma brucei methionine aminopeptidase, putative 0.0084 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0212 1 1
Echinococcus multilocularis acetylcholinesterase 0.0212 1 1
Echinococcus granulosus acetylcholinesterase 0.0212 1 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0084 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0212 1 1
Loa Loa (eye worm) hypothetical protein 0.0212 1 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0084 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0084 0 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.0084 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0084 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0212 1 1
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0084 0 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0084 0 0.5
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0084 0 0.5
Toxoplasma gondii methionine aminopeptidase 0.0084 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0212 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0212 1 1
Brugia malayi Carboxylesterase family protein 0.0212 1 1
Toxoplasma gondii methionine aminopeptidase 0.0084 0 0.5
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0084 0 0.5

Activities

Activity type Activity value Assay description Source Reference
LD50 (ADMET) = 0.392 mM kg-1 Compound was tested in mouse for significant protection against the lethal effects of 2xLD50 of soman without atropine ChEMBL. 2913310
logD = -1.08 Octanol buffer partition coefficient for 0.1M, at pH 7.6 in phosphate buffer ChEMBL. 2913310
pKa = 8.06 Dissociation constant (pKa) (in 0.1 M phosphate buffer) ChEMBL. 2913310
Survivors (functional) = 0 Number of surviving mice after the administration of compound and 11.2 mg/kg of atropine sulfate and 1/16 LD50 of 2-PAM. ChEMBL. 2913310
Survivors (functional) = 1 Number of surviving mice after the administration of compound and 11.2 mg/kg of atropine sulfate and 1/8 LD50 of 2-PAM. ChEMBL. 2913310
Survivors (functional) = 2 Number of surviving mice after the administration of compound and 11.2 mg/kg of atropine sulfate and 1/4 LD50 of 2-PAM. ChEMBL. 2913310
Survivors (functional) = 0 Number of surviving mice after the administration of compound and 11.2 mg/kg of atropine sulfate and 1/16 LD50 of 2-PAM. ChEMBL. 2913310
Survivors (functional) = 1 Number of surviving mice after the administration of compound and 11.2 mg/kg of atropine sulfate and 1/8 LD50 of 2-PAM. ChEMBL. 2913310
Survivors (functional) = 2 Number of surviving mice after the administration of compound and 11.2 mg/kg of atropine sulfate and 1/4 LD50 of 2-PAM. ChEMBL. 2913310

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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