Detailed information for compound 44535

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 247.722 | Formula: C10H18ClN3O2
  • H donors: 1 H acceptors: 1 LogP: 2.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cc[n+](c1/C=N/O)COCCCC.[Cl-]
  • InChi: 1S/C10H17N3O2.ClH/c1-3-4-7-15-9-13-6-5-12(2)10(13)8-11-14;/h5-6,8H,3-4,7,9H2,1-2H3;1H
  • InChiKey: XAGTXNXAMMCZFO-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 family S9 non-peptidase homologue (S09 family) 0.0212 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0212 1 1
Brugia malayi Carboxylesterase family protein 0.0212 1 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0084 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0212 1 1
Trypanosoma brucei methionine aminopeptidase, putative 0.0084 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0212 1 1
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0084 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0212 1 1
Loa Loa (eye worm) hypothetical protein 0.0212 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0084 0 0.5
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0084 0 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0084 0 0.5
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0084 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0212 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0084 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0212 1 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0084 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0084 0 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0084 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0084 0 0.5
Treponema pallidum methionine aminopeptidase (map) 0.0084 0 0.5
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0084 0 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.0084 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0212 1 1
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0084 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0212 1 1
Echinococcus granulosus acetylcholinesterase 0.0212 1 1
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0084 0 0.5
Toxoplasma gondii methionine aminopeptidase 0.0084 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0084 0 0.5
Toxoplasma gondii methionine aminopeptidase 0.0084 0 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0084 0 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0084 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 uM Inhibition of eel acetylcholinesterase(AChE) activity by 50% ChEMBL. 2913310
IC50 (functional) = 20 uM Concentration of the HOX that inhibits 50% of AChE (Acetylcholinesterase) activity ChEMBL. 6492073
IC50 (binding) = 20 uM Inhibition of eel acetylcholinesterase(AChE) activity by 50% ChEMBL. 2913310
IC50 (functional) = 20 uM Concentration of the HOX that inhibits 50% of AChE (Acetylcholinesterase) activity ChEMBL. 6492073
IC50 (binding) = 27.5 uM Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC). ChEMBL. 2913310
IC50 (binding) = 27.5 uM Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC). ChEMBL. 2913310
IC50 (binding) = 42 uM Inhibition of acetylcholinesterase(AChE) in bovine erythrocyte(RBC) ChEMBL. 2913310
IC50 (binding) = 42 uM Inhibition of acetylcholinesterase(AChE) in bovine erythrocyte(RBC) ChEMBL. 2913310
kHOX (ADMET) = 0.001 M-1 min-1 Effective biomolecular rate constant at the concentration 30 uM [HOX] in the conditions of 25degreeC,pH 7.6 ChEMBL. 6492073
kHOX (binding) = 1 M-1 min-1 Effective rate constant for reactivation of GD-inhibited AChE activity in eel ChEMBL. 2913310
kHOX (binding) = 1 M-1 min-1 Effective rate constant for reactivation of GD-inhibited AChE activity in eel ChEMBL. 2913310
kHOX (binding) = 121 M-1 min-1 Effective rate constant for reactivation of GD-inhibited AChE in human erythrocytes ChEMBL. 2913310
kHOX (binding) = 121 M-1 min-1 Effective rate constant for reactivation of GD-inhibited AChE in human erythrocytes ChEMBL. 2913310
kHOX (binding) = 130 M-1 min-1 Effective rate constant for AChE reactivation ChEMBL. 2913310
kHOX (binding) = 130 M-1 min-1 Effective rate constant for AChE reactivation ChEMBL. 2913310
kOX (ADMET) = 0.0038 M-1 min-1 Biomolecular rate constant for reactivation and measure of the inherent reactivity of the oximate form of the reactivator at the concentration 30 uM [HOX] in the conditions of 25degreeC,pH 7.6 ChEMBL. 6492073
kOX (binding) = 3.8 M-1 min-1 Bimolecular reactivation rate constant ChEMBL. 2913310
kOX (binding) = 3.8 M-1 min-1 Bimolecular reactivation rate constant ChEMBL. 2913310
kOX (binding) = 423 M-1 min-1 Bimolecular reactivation rate constant ChEMBL. 2913310
kOX (binding) = 423 M-1 min-1 Bimolecular reactivation rate constant ChEMBL. 2913310
kOX (binding) = 490 M-1 min-1 Bimolecular reactivation rate constant ChEMBL. 2913310
kOX (binding) = 490 M-1 min-1 Bimolecular reactivation rate constant ChEMBL. 2913310
Kr (ADMET) = 1990000 M Reactivation rate constant with respect to enzyme(AChE) inhibition ChEMBL. 6492073
kr (ADMET) = 7580 min-1 Reactivation rate constant with respect to oxmiate concentration(1/OX (1/microM) =0.125) ChEMBL. 6492073
LD50 (functional) = 0.705 mM kg-1 Compound was tested in mouse for significant protection against the lethal effects of 2xLD50 of soman without atropine ChEMBL. 2913310
LD50 (functional) = 0.705 mM kg-1 Compound was tested in mouse for significant protection against the lethal effects of 2xLD50 of soman without atropine ChEMBL. 2913310
logD (ADMET) = -1.39 Partition coefficient (logD7.6) ChEMBL. 2913310
logP (ADMET) = -1.39 Partition coefficient (logP) ChEMBL. 6492073
pKa = 8.04 Dissociation constant (pKa) (in 0.1 M phosphate buffer) ChEMBL. 2913310
pKa = 8.04 pKa value of the compound ChEMBL. 6492073
Rmax (binding) = 5.7 % Maximal displacement of GD from acetylcholinesterase(AChE)of bovine erythrocytes ChEMBL. 2913310
Rmax (binding) = 5.7 % Maximal displacement of GD from acetylcholinesterase(AChE)of bovine erythrocytes ChEMBL. 2913310
Rmax (binding) = 6.8 % Percentage of maximum reactivation of GD-inhibited human erythrocyte acetylcholinesterase(AChE) ChEMBL. 2913310
Rmax (binding) = 6.8 % Percentage of maximum reactivation of GD-inhibited human erythrocyte acetylcholinesterase(AChE) ChEMBL. 2913310
Rmax (binding) = 17.4 % Percentage of maximum reactivation of GD-inhibited AChE activity in eel ChEMBL. 2913310
Rmax (functional) = 17.4 % The compound was tested for % of maximum reactivation for GD-inhibited Eel AChE (Acetylcholinesterase) by oximes ChEMBL. 6492073
Rmax (binding) = 17.4 % Percentage of maximum reactivation of GD-inhibited AChE activity in eel ChEMBL. 2913310
Survivors (functional) 0 Number of surviving mice was calculated after the administration of compound and 11.2 mg/kg of atropine sulfate and 1/16 LD50 of 2-PAM; e=Not determined 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) = 4 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.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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