Detailed information for compound 254399

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 257.717 | Formula: C11H16ClN3O2
  • H donors: 1 H acceptors: 1 LogP: 1.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cc[n+](c1/C=N/O)COC(C#C)CC.[Cl-]
  • InChi: 1S/C11H15N3O2.ClH/c1-4-10(5-2)16-9-14-7-6-13(3)11(14)8-12-15;/h1,6-8,10H,5,9H2,2-3H3;1H
  • InChiKey: LHIGRDZOEWINMR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi thymidine kinase, putative 0.05 0.5 0.5
Trypanosoma brucei thymidine kinase 0.05 0.5 0.5
Trichomonas vaginalis thymidine kinase, putative 0.05 0.5 0.5
Leishmania major thymidine kinase, putative 0.05 0.5 0.5
Giardia lamblia Thymidine kinase 0.05 0.5 0.5
Trichomonas vaginalis thymidine kinase, putative 0.05 0.5 0.5
Trypanosoma cruzi thymidine kinase, putative 0.05 0.5 0.5
Trichomonas vaginalis thymidine kinase, putative 0.05 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.81 uM Reversible inhibition of acetylcholinesterase(AChE) by 50 % in human erythrocytes ChEMBL. 2913311
IC50 (binding) = 7.81 uM Reversible inhibition of acetylcholinesterase(AChE) by 50 % in human erythrocytes ChEMBL. 2913311
kHOX (binding) = 140 M-1 min-1 Effective rate constant for reactivation of AchE in human erythrocytes ChEMBL. 2913311
kHOX (binding) = 140 M-1 min-1 Effective rate constant for reactivation of AchE in human erythrocytes ChEMBL. 2913311
kOX (binding) = 492 M-1 min-1 Bimolecular rate constant for reactivation of AchE in human erythrocytes ChEMBL. 2913311
kOX (binding) = 492 M-1 min-1 Bimolecular rate constant for reactivation of AchE in human erythrocytes ChEMBL. 2913311
Kr (binding) = 404000 M Kinetic constant for formation of the inhibited enzyme/oximate complex in human erythrocytes ChEMBL. 2913311
Kr (binding) = 404000 M Kinetic constant for formation of the inhibited enzyme/oximate complex in human erythrocytes ChEMBL. 2913311
kr (binding) = 19900 min-1 Kinetic constant for the transformation of the [inhibited enzyme/oximate] complex to active enzyme in human erythrocytes ChEMBL. 2913311
kr (binding) = 19900 min-1 Kinetic constant for the transformation of the [inhibited enzyme/oximate] complex to active enzyme in human erythrocytes ChEMBL. 2913311
LD50 (ADMET) = 0.43 mM kg-1 Significant protection against the lethal effects of soman, by administering compound intramuscularly in mouse ChEMBL. 2913311
LD50 (ADMET) = 0.4300000000000001 mM kg-1 Significant protection against the lethal effects of soman, by administering compound intramuscularly in mouse ChEMBL. 2913311
logD (ADMET) = -1.49 Partition coefficient (logD7.6) ChEMBL. 2913311
pKa = 7.99 Ionization constant (pKa) ChEMBL. 2913311
Survival (ADMET) = 1 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) = 3 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
Survival (ADMET) = 4 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

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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