Detailed information for compound 254928

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.743 | Formula: C12H18ClN3O2
  • H donors: 1 H acceptors: 1 LogP: 2.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C/c1[n+](COC(C#CC)(C)C)ccn1C.[Cl-]
  • InChi: 1S/C12H17N3O2.ClH/c1-5-6-12(2,3)17-10-15-8-7-14(4)11(15)9-13-16;/h7-9H,10H2,1-4H3;1H
  • InChiKey: AHSHVJZLMZTHPY-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
Brugia malayi DOMON domain containing protein 0.0378 0.0932 0.1779
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.0702 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0051 0.0098
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0051 0.0051
Toxoplasma gondii cytochrome p450 superfamily protein 0.0765 0.1977 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0347 0.0848 0.1619
Treponema pallidum fructose-bisphosphate aldolase 0.0293 0.0702 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0051 0.0098
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.1975 0.524 1
Echinococcus granulosus snurportin 1 0.0347 0.0848 0.1619
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.0702 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0051 0.0098
Onchocerca volvulus 0.0378 0.0932 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0051 0.0098
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0047 0.009
Schistosoma mansoni hypothetical protein 0.0347 0.0848 0.0848
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0293 0.0702 0.5
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.1975 0.524 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0143 0.0298 0.5
Loa Loa (eye worm) hypothetical protein 0.1975 0.524 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0143 0.0298 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.0702 0.5
Plasmodium falciparum importin beta, putative 0.0032 0 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1975 0.524 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.1975 0.524 1
Schistosoma mansoni peptidylglycine monooxygenase 0.1975 0.524 0.524
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0004 0.0008
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.1975 0.524 1
Brugia malayi RNA, U transporter 1 0.0092 0.0162 0.0308
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.0702 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0004 0.0004
Plasmodium vivax importin-beta 2, putative 0.0032 0 0.5
Brugia malayi DOMON domain containing protein 0.0378 0.0932 0.1779
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.1002 0.2616 0.4992
Loa Loa (eye worm) DOMON domain-containing protein 0.0378 0.0932 0.1779
Echinococcus multilocularis expressed protein 0.0421 0.1047 0.1998
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0051 0.0051
Loa Loa (eye worm) hypothetical protein 0.005 0.0047 0.009
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.0702 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.0378 0.0932 0.1779
Schistosoma mansoni peptidyl-glycine monooxygenase 0.1975 0.524 0.524
Echinococcus multilocularis snurportin 1 0.0347 0.0848 0.1619
Brugia malayi DOMON domain containing protein 0.0378 0.0932 0.1779
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.0702 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0047 0.009
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0293 0.0702 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0051 0.0098
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0047 0.009
Echinococcus granulosus expressed protein 0.0421 0.1047 0.1998
Giardia lamblia Fructose-bisphosphate aldolase 0.0293 0.0702 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0051 0.0051
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.0702 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0143 0.0298 0.5
Onchocerca volvulus 0.0378 0.0932 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0004 0.0008
Loa Loa (eye worm) DOMON domain-containing protein 0.0378 0.0932 0.1779
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0051 0.0098
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0973 0.2537 0.484
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.0702 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 175 uM Reversible inhibition of acetylcholinesterase(AChE) by 50 % in human erythrocytes ChEMBL. 2913311
IC50 (binding) = 175 uM Reversible inhibition of acetylcholinesterase(AChE) by 50 % in human erythrocytes ChEMBL. 2913311
kHOX (binding) = 51 M-1 min-1 Effective rate constant for reactivation of AchE in human erythrocytes ChEMBL. 2913311
kHOX (binding) = 51 M-1 min-1 Effective rate constant for reactivation of AchE in human erythrocytes ChEMBL. 2913311
kOX (binding) = 182 M-1 min-1 Bimolecular rate constant for reactivation of AchE in human erythrocytes ChEMBL. 2913311
kOX (binding) = 182 M-1 min-1 Bimolecular rate constant for reactivation of AchE in human erythrocytes ChEMBL. 2913311
Kr (binding) = 254000 M Kinetic constant for formation of the inhibited enzyme/oximate complex in human erythrocytes ChEMBL. 2913311
Kr (binding) = 254000 M Kinetic constant for formation of the inhibited enzyme/oximate complex in human erythrocytes ChEMBL. 2913311
kr (binding) = 4620 min-1 Kinetic constant for the transformation of the [inhibited enzyme/oximate] complex to active enzyme in human erythrocytes ChEMBL. 2913311
kr (binding) = 4620 min-1 Kinetic constant for the transformation of the [inhibited enzyme/oximate] complex to active enzyme in human erythrocytes ChEMBL. 2913311
logD (ADMET) = -1.36 Partition coefficient (logD7.6) ChEMBL. 2913311
pKa = 7.96 Ionization constant (pKa) 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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