Detailed information for compound 291325

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 227.687 | Formula: C11H14ClNO2
  • H donors: 1 H acceptors: 1 LogP: 1.8 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC[C@@H]1C[C@@H](C(=O)O1)c1ccccc1.Cl
  • InChi: 1S/C11H13NO2.ClH/c12-7-9-6-10(11(13)14-9)8-4-2-1-3-5-8;/h1-5,9-10H,6-7,12H2;1H/t9-,10+;/m0./s1
  • InChiKey: HGYUPFWYGCMJMF-BAUSSPIASA-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
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1571 0.5874 0.5874
Brugia malayi ImpB/MucB/SamB family protein 0.0015 0.0018 0.001
Schistosoma mansoni hypothetical protein 0.0061 0.019 0.0312
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0061 0.019 0.0312
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0014 0.0012 0.0005
Trypanosoma brucei unspecified product 0.0015 0.0018 0.0018
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.0587 0.0989
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.0343 0.0336
Schistosoma mansoni microtubule-associated protein tau 0.0736 0.273 0.464
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0131 0.0211
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0013 0.0007 0.0007
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0152 0.014
Brugia malayi Glycosyl hydrolases family 31 protein 0.0167 0.0587 0.058
Echinococcus granulosus dual specificity 0.0187 0.0663 0.1118
Onchocerca volvulus 0.1571 0.5874 1
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0152 0.014
Loa Loa (eye worm) transcription factor SMAD2 0.007 0.0225 0.0217
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0099 0.0092
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0015 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0015 0.0018 0.001
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2668 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0131 0.0124
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0099 0.0157
Brugia malayi Calcitonin receptor-like protein seb-1 0.0193 0.0687 0.0681
Echinococcus multilocularis dual specificity 0.0187 0.0663 0.1118
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0187 0.0663 0.0656
Entamoeba histolytica protein kinase, putative 0.0187 0.0663 0.0652
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0131 0.0211
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0099 0.0087
Plasmodium vivax polyprenol reductase, putative 0.1571 0.5874 1
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0018 0.0018
Echinococcus multilocularis muscleblind protein 0.0461 0.1693 0.2874
Trichomonas vaginalis conserved hypothetical protein 0.1571 0.5874 0.5869
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0187 0.0663 0.0663
Echinococcus multilocularis muscleblind protein 1 0.0461 0.1693 0.2874
Entamoeba histolytica protein kinase, putative 0.0187 0.0663 0.0652
Echinococcus multilocularis microtubule associated protein 2 0.0736 0.273 0.464
Loa Loa (eye worm) hypothetical protein 0.1571 0.5874 0.5871
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0099 0.0087
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1571 0.5874 0.5869
Entamoeba histolytica hypothetical protein 0.0187 0.0663 0.0652
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1571 0.5874 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.2668 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0015 0.0018 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0187 0.0663 0.0656
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0099 0.0092
Echinococcus granulosus muscleblind protein 0.0461 0.1693 0.2874
Schistosoma mansoni alpha-glucosidase 0.0143 0.05 0.084
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1571 0.5874 0.5871
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Echinococcus multilocularis dna polymerase eta 0.0015 0.0018 0.0018
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1571 0.5874 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2668 1 1
Plasmodium falciparum polyprenol reductase, putative 0.1571 0.5874 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0099 0.0087
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0018 0.001
Brugia malayi Glycosyl hydrolases family 31 protein 0.0014 0.0012 0.0005
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.0343 0.0336
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0015 0.0018 0.001
Trichomonas vaginalis conserved hypothetical protein 0.1571 0.5874 0.5869
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0301 0.1093 0.1851
Entamoeba histolytica deoxycytidyl transferase, putative 0.0015 0.0018 0.0006
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0131 0.0211
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0018 0.001
Loa Loa (eye worm) latrophilin receptor protein 2 0.0061 0.019 0.0183
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.0005
Mycobacterium tuberculosis Conserved hypothetical protein 0.0015 0.0018 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0061 0.019 0.0312
Echinococcus multilocularis dna polymerase kappa 0.0015 0.0018 0.0018
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0187 0.0663 0.0656
Loa Loa (eye worm) hypothetical protein 0.2668 1 1
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.2668 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.2668 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0018 0.0018
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1571 0.5874 0.5869
Onchocerca volvulus 0.0096 0.0323 0.053
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2668 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0099 0.0087
Echinococcus granulosus GPCR family 2 0.0061 0.019 0.0312
Brugia malayi Protein kinase domain containing protein 0.0187 0.0663 0.0656
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.0343 0.0572
Leishmania major DNA polymerase kappa, putative 0.0015 0.0018 0.001
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0102 0.0343 0.0572
Mycobacterium ulcerans hypothetical protein 0.2668 1 1
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.1571 0.5874 0.5869
Brugia malayi Muscleblind-like protein 0.0461 0.1693 0.1687
Loa Loa (eye worm) hypothetical protein 0.0461 0.1693 0.1687
Trypanosoma brucei polo-like protein kinase 0.0102 0.0343 0.0343
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.1571 0.5874 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1571 0.5874 0.5871
Entamoeba histolytica steroid 5-alpha reductase, putative 0.2668 1 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.0343 0.0331
Trypanosoma brucei DNA polymerase eta, putative 0.0015 0.0018 0.0018
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1571 0.5874 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Entamoeba histolytica protein kinase domain containing protein 0.0187 0.0663 0.0652
Echinococcus granulosus dna polymerase kappa 0.0015 0.0018 0.0018
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0015 0.0018 0.001
Schistosoma mansoni alpha glucosidase 0.0037 0.0099 0.0157
Schistosoma mansoni hypothetical protein 0.0061 0.019 0.0312
Loa Loa (eye worm) hypothetical protein 0.0193 0.0687 0.0681
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0099 0.0087
Schistosoma mansoni terminal deoxycytidyl transferase 0.0015 0.0018 0.0018
Echinococcus granulosus dna polymerase eta 0.0015 0.0018 0.0018
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.0587 0.0989
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0131 0.0211
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.0343 0.0336
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.1571 0.5874 0.5869
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0102 0.0343 0.0572
Giardia lamblia Synaptic glycoprotein SC2 0.1571 0.5874 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0061 0.019 0.0312
Echinococcus multilocularis synaptic glycoprotein sc2 0.1571 0.5874 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0187 0.0663 0.0656
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1571 0.5874 0.5871
Giardia lamblia Kinase, PLK 0.0102 0.0343 0.0555
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Leishmania major glycosyl hydrolase-like protein 0.0014 0.0012 0.0005
Schistosoma mansoni hypothetical protein 0.0132 0.0457 0.0767
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0015 0.0018 0.0006
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.0343 0.0564
Schistosoma mansoni hypothetical protein 0.0061 0.019 0.0312
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Echinococcus granulosus microtubule associated protein 2 0.0736 0.273 0.464
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0015 0.0018 0.0018
Brugia malayi ImpB/MucB/SamB family protein 0.0015 0.0018 0.001
Brugia malayi Synaptic glycoprotein SC2 0.1571 0.5874 0.5871
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0131 0.0211
Trypanosoma cruzi DNA polymerase eta, putative 0.0015 0.0018 0.001
Schistosoma mansoni kinase 0.0052 0.0157 0.0254
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Loa Loa (eye worm) MH2 domain-containing protein 0.007 0.0225 0.0217
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2668 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0131 0.0124
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0014 0.0012 0.0005
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0061 0.019 0.0312
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0099 0.0092
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Schistosoma mansoni alpha-glucosidase 0.0143 0.05 0.084
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1571 0.5874 0.5869
Echinococcus multilocularis geminin 0.0301 0.1093 0.1851
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.0343 0.0336
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0099 0.0087
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1571 0.5874 1
Echinococcus multilocularis GPCR, family 2 0.0061 0.019 0.0312
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0131 0.0211
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0099 0.0087
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0099 0.0092
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0806 0.2993 0.509
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0018 0.001
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0167 0.0587 0.058
Trypanosoma brucei glucosidase, putative 0.0037 0.0099 0.0099
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Brugia malayi latrophilin 2 splice variant baaae 0.0132 0.0457 0.045
Brugia malayi MH2 domain containing protein 0.007 0.0225 0.0217
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0099 0.0087
Schistosoma mansoni DNA polymerase eta 0.0015 0.0018 0.0018
Echinococcus granulosus geminin 0.0301 0.1093 0.1851
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2668 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0013 0.0007 0.0007
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.0343 0.0336
Loa Loa (eye worm) hypothetical protein 0.1571 0.5874 0.5871
Trypanosoma brucei glycosyl hydrolase-like protein 0.0014 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0461 0.1693 0.1687
Loa Loa (eye worm) hypothetical protein 0.0185 0.0658 0.0651
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0193 0.0687 0.0681
Brugia malayi Latrophilin receptor protein 2 0.0061 0.019 0.0183
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0099 0.0092
Loa Loa (eye worm) hypothetical protein 0.0132 0.0457 0.045
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.1571 0.5874 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0099 0.0157
Loa Loa (eye worm) hypothetical protein 0.0185 0.0658 0.0651
Trichomonas vaginalis DNA polymerase eta, putative 0.0015 0.0018 0.0006
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0193 0.0687 0.0681
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0099 0.0087
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0015 0.0018 0.0018
Echinococcus granulosus synaptic glycoprotein sc2 0.1571 0.5874 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0061 0.019 0.0183
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0018 0.001
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0099 0.0087
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1571 0.5874 0.5869
Loa Loa (eye worm) hypothetical protein 0.0061 0.019 0.0183
Schistosoma mansoni hypothetical protein 0.0301 0.1093 0.1851
Entamoeba histolytica hypothetical protein 0.1571 0.5874 0.5869
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Leishmania major DNA polymerase eta, putative 0.0015 0.0018 0.001
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0018 0.0018
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0061 0.019 0.0312
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0099 0.0087
Echinococcus granulosus lysosomal alpha glucosidase 0.0167 0.0587 0.0989
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0131 0.0211
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0099 0.0092
Schistosoma mansoni serine/threonine protein kinase 0.0187 0.0663 0.1118

Activities

Activity type Activity value Assay description Source Reference
K inact (binding) = 2.57 min-1 Inactivation constant of the compound against beef liver mitochondrial monoamine oxidase-B (MAO-B) ChEMBL. 1548678
K inact (binding) = 2.57 min-1 Inactivation constant of the compound against beef liver mitochondrial monoamine oxidase-B (MAO-B) ChEMBL. 1548678
Ki (binding) = 4.2 mM Inhibitory constant of the compound against beef liver mitochondrial monoamine oxidase-B (MAO-B) ChEMBL. 1548678
Ki (binding) = 4.2 mM Inhibitory constant of the compound against beef liver mitochondrial monoamine oxidase-B (MAO-B) ChEMBL. 1548678

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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