Detailed information for compound 255784

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.828 | Formula: C17H22ClN3O2
  • H donors: 1 H acceptors: 1 LogP: 3.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C/c1n(C)cc[n+]1COCc1cccc2c1CCCC2.[Cl-]
  • InChi: 1S/C17H21N3O2.ClH/c1-19-9-10-20(17(19)11-18-21)13-22-12-15-7-4-6-14-5-2-3-8-16(14)15;/h4,6-7,9-11H,2-3,5,8,12-13H2,1H3;1H
  • InChiKey: HTBPBOLEINISED-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
Schistosoma mansoni integrin alpha 0.0297 0.6326 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0224 0.4673 0.7324
Loa Loa (eye worm) hypothetical protein 0.0236 0.4947 0.4947
Echinococcus multilocularis integrin alpha ps 0.0133 0.2583 0.5128
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0236 0.4947 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0236 0.4947 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.0297 0.6326 1
Treponema pallidum ATP-dependent RNA helicase 0.0236 0.4947 0.5
Brugia malayi eukaryotic initiation factor 4A 0.0236 0.4947 0.7767
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0236 0.4947 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0236 0.4947 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1125 0.1125
Loa Loa (eye worm) hypothetical protein 0.0233 0.4868 0.4868
Echinococcus multilocularis integrin alpha ps 0.0064 0.1 0.1865
Schistosoma mansoni integrin alpha-ps 0.0133 0.2583 0.3993
Echinococcus granulosus integrin alpha ps 0.0133 0.2583 0.5128
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0236 0.4947 0.7787
Leishmania major eukaryotic initiation factor 4a, putative 0.0236 0.4947 0.5
Loa Loa (eye worm) lethal(1)discs large-1 tumor suppressor 0.0023 0.0064 0.0064
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0236 0.4947 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0236 0.4947 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0236 0.4947 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0236 0.4947 0.7787
Echinococcus multilocularis integrin alpha ps 0.0133 0.2583 0.5128
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0236 0.4947 0.5
Loa Loa (eye worm) hypothetical protein 0.0224 0.4673 0.4673
Leishmania major eukaryotic initiation factor 4a, putative 0.0236 0.4947 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0236 0.4947 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0236 0.4947 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0236 0.4947 0.5
Plasmodium vivax RNA helicase-1, putative 0.0236 0.4947 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0236 0.4947 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.3285 0.3285
Plasmodium falciparum eukaryotic initiation factor 4A 0.0236 0.4947 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0236 0.4947 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0236 0.4947 0.5
Schistosoma mansoni hypothetical protein 0.0064 0.1 0.1452
Echinococcus granulosus integrin alpha ps 0.0064 0.1 0.1865
Schistosoma mansoni integrin alpha-ps 0.0069 0.1125 0.1654
Echinococcus granulosus integrin alpha 3 0.0227 0.4742 0.9578
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0236 0.4947 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.1 0.1
Echinococcus multilocularis integrin alpha 3 0.0227 0.4742 0.9578

Activities

Activity type Activity value Assay description Source Reference
LD50 (ADMET) = 0.2 mM kg-1 Significant protection against the lethal effects of soman, by administering compound intramuscularly in mouse ChEMBL. 2913311
LD50 (ADMET) = 0.2 mM kg-1 Significant protection against the lethal effects of soman, by administering compound intramuscularly in mouse ChEMBL. 2913311
logD (ADMET) = 0.07 Partition coefficient (logD7.6) ChEMBL. 2913311
pKa = 8.13 Ionization constant (pKa) ChEMBL. 2913311
Survival (ADMET) = 0 Number of surviving mice was calculated after the administration of 25 mg/kg compound and 11.2 mg/kg of atropine sulfate and 25 mg/kg (1/4LD50) of 2-PAMCl ChEMBL. 2913311
Survival (ADMET) = 0 Number of surviving mice was calculated after the administration of 11.2 mg/kg of atropine sulfate, 1/8 LD50 of drug with 2-PAMCl used as base line ChEMBL. 2913311
Survival (ADMET) = 0 Number of surviving mice was calculated after the administration of 11.2 mg/kg of atropine sulfate, 1/16 LD50 of drug with 2-PAMCl used as base line ChEMBL. 2913311

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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