Detailed information for compound 290041

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-IYPAPVHQSA-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
Entamoeba histolytica steroid 5-alpha reductase, putative 0.2668 1 1
Trypanosoma brucei polo-like protein kinase 0.0102 0.0343 0.0343
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1571 0.5874 0.5871
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.1571 0.5874 1
Loa Loa (eye worm) hypothetical protein 0.0461 0.1693 0.1687
Entamoeba histolytica protein kinase domain containing protein 0.0187 0.0663 0.0652
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
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
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.0343 0.0331
Leishmania major DNA polymerase kappa, putative 0.0015 0.0018 0.001
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.0343 0.0572
Brugia malayi Protein kinase domain containing protein 0.0187 0.0663 0.0656
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
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0102 0.0343 0.0572
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0018 0.0018
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1571 0.5874 0.5869
Echinococcus granulosus GPCR family 2 0.0061 0.019 0.0312
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0099 0.0087
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2668 1 1
Onchocerca volvulus 0.0096 0.0323 0.053
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0061 0.019 0.0312
Mycobacterium tuberculosis Conserved hypothetical protein 0.0015 0.0018 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.2668 1 1
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.2668 1 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0187 0.0663 0.0656
Echinococcus multilocularis dna polymerase kappa 0.0015 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.2668 1 1
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0131 0.0211
Entamoeba histolytica deoxycytidyl transferase, putative 0.0015 0.0018 0.0006
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.0005
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.0343 0.0336
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
Schistosoma mansoni hypothetical protein 0.0301 0.1093 0.1851
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
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
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 alpha-glucosidase, putative 0.0037 0.0099 0.0087
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2668 1 1
Plasmodium falciparum polyprenol reductase, putative 0.1571 0.5874 1
Echinococcus granulosus muscleblind protein 0.0461 0.1693 0.2874
Schistosoma mansoni alpha-glucosidase 0.0143 0.05 0.084
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0099 0.0092
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1571 0.5874 0.5871
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1571 0.5874 1
Entamoeba histolytica hypothetical protein 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 synaptic glycoprotein sc2, putative 0.1571 0.5874 0.5869
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0099 0.0087
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0187 0.0663 0.0656
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 brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.2668 1 1
Echinococcus multilocularis muscleblind protein 1 0.0461 0.1693 0.2874
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0187 0.0663 0.0663
Trichomonas vaginalis conserved hypothetical protein 0.1571 0.5874 0.5869
Echinococcus multilocularis muscleblind protein 0.0461 0.1693 0.2874
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0018 0.0018
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0099 0.0087
Plasmodium vivax polyprenol reductase, putative 0.1571 0.5874 1
Entamoeba histolytica protein kinase, putative 0.0187 0.0663 0.0652
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
Brugia malayi Calcitonin receptor-like protein seb-1 0.0193 0.0687 0.0681
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0131 0.0211
Entamoeba histolytica protein kinase, putative 0.0187 0.0663 0.0652
Loa Loa (eye worm) hypothetical protein 0.0015 0.0018 0.001
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0015 0.0018 0.0018
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0099 0.0092
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0099 0.0157
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0131 0.0124
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2668 1 1
Onchocerca volvulus 0.1571 0.5874 1
Loa Loa (eye worm) transcription factor SMAD2 0.007 0.0225 0.0217
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0152 0.014
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0013 0.0007 0.0007
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0131 0.0211
Echinococcus granulosus dual specificity 0.0187 0.0663 0.1118
Brugia malayi Glycosyl hydrolases family 31 protein 0.0167 0.0587 0.058
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0152 0.014
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.0343 0.0336
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.0587 0.0989
Trypanosoma brucei unspecified product 0.0015 0.0018 0.0018
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0014 0.0012 0.0005
Schistosoma mansoni microtubule-associated protein tau 0.0736 0.273 0.464
Brugia malayi ImpB/MucB/SamB family protein 0.0015 0.0018 0.001
Schistosoma mansoni hypothetical protein 0.0061 0.019 0.0312
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1571 0.5874 0.5874
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0061 0.019 0.0312
Echinococcus granulosus lysosomal alpha glucosidase 0.0167 0.0587 0.0989
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0061 0.019 0.0312
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0018 0.0018
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0099 0.0087
Schistosoma mansoni serine/threonine protein kinase 0.0187 0.0663 0.1118
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0099 0.0092
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0131 0.0211
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Leishmania major DNA polymerase eta, putative 0.0015 0.0018 0.001
Entamoeba histolytica hypothetical protein 0.1571 0.5874 0.5869
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0018 0.001
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0061 0.019 0.0183
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0015 0.0018 0.0018
Echinococcus granulosus synaptic glycoprotein sc2 0.1571 0.5874 1
Schistosoma mansoni hypothetical protein 0.0301 0.1093 0.1851
Loa Loa (eye worm) hypothetical protein 0.0061 0.019 0.0183
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1571 0.5874 0.5869
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0099 0.0087
Trichomonas vaginalis DNA polymerase eta, putative 0.0015 0.0018 0.0006
Loa Loa (eye worm) hypothetical protein 0.0185 0.0658 0.0651
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0099 0.0087
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0193 0.0687 0.0681
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
Trypanosoma brucei glycosyl hydrolase-like protein 0.0014 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0461 0.1693 0.1687
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 0.0132 0.0457 0.045
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0099 0.0092
Brugia malayi Latrophilin receptor protein 2 0.0061 0.019 0.0183
Schistosoma mansoni DNA polymerase eta 0.0015 0.0018 0.0018
Echinococcus granulosus geminin 0.0301 0.1093 0.1851
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0099 0.0087
Loa Loa (eye worm) hypothetical protein 0.1571 0.5874 0.5871
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.0343 0.0336
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0013 0.0007 0.0007
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2668 1 1
Brugia malayi MH2 domain containing protein 0.007 0.0225 0.0217
Brugia malayi latrophilin 2 splice variant baaae 0.0132 0.0457 0.045
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Trypanosoma brucei glucosidase, putative 0.0037 0.0099 0.0099
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0099 0.0092
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0167 0.0587 0.058
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0018 0.001
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0806 0.2993 0.509
Echinococcus multilocularis geminin 0.0301 0.1093 0.1851
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.0343 0.0336
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0099 0.0092
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1571 0.5874 0.5869
Schistosoma mansoni alpha-glucosidase 0.0143 0.05 0.084
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0099 0.0087
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0131 0.0211
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
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
Loa Loa (eye worm) MH2 domain-containing protein 0.007 0.0225 0.0217
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Schistosoma mansoni kinase 0.0052 0.0157 0.0254
Schistosoma mansoni hypothetical protein 0.0061 0.019 0.0312
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0018 0.0018
Trypanosoma cruzi glycosyl hydrolase-like protein, putative 0.0014 0.0012 0.0005
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0015 0.0018 0.0018
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Echinococcus granulosus microtubule associated protein 2 0.0736 0.273 0.464
Trypanosoma cruzi DNA polymerase eta, putative 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
Brugia malayi ImpB/MucB/SamB family protein 0.0015 0.0018 0.001
Schistosoma mansoni hypothetical protein 0.0061 0.019 0.0312
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.0343 0.0564
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0187 0.0663 0.0656
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0015 0.0018 0.0006
Schistosoma mansoni hypothetical protein 0.0132 0.0457 0.0767
Leishmania major glycosyl hydrolase-like protein 0.0014 0.0012 0.0005
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0343 0.0331
Giardia lamblia Kinase, PLK 0.0102 0.0343 0.0555
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1571 0.5874 0.5871
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0102 0.0343 0.0572
Giardia lamblia Synaptic glycoprotein SC2 0.1571 0.5874 1
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.1571 0.5874 0.5869
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
Echinococcus multilocularis synaptic glycoprotein sc2 0.1571 0.5874 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0061 0.019 0.0312
Schistosoma mansoni terminal deoxycytidyl transferase 0.0015 0.0018 0.0018
Echinococcus granulosus dna polymerase eta 0.0015 0.0018 0.0018
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0099 0.0087
Loa Loa (eye worm) hypothetical protein 0.0193 0.0687 0.0681
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.0587 0.0989
Echinococcus granulosus dna polymerase kappa 0.0015 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0061 0.019 0.0312
Schistosoma mansoni alpha glucosidase 0.0037 0.0099 0.0157
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0015 0.0018 0.001

Activities

Activity type Activity value Assay description Source Reference
K inact (binding) = 2.14 min-1 Inactivation constant of the compound against beef liver mitochondrial monoamine oxidase-B (MAO-B) ChEMBL. 1548678
K inact (binding) = 2.14 min-1 Inactivation constant of the compound against beef liver mitochondrial monoamine oxidase-B (MAO-B) ChEMBL. 1548678
Ki (binding) = 5.1 mM Inhibitory constant of the compound against beef liver mitochondrial monoamine oxidase-B (MAO-B) ChEMBL. 1548678
Ki (binding) = 5.1 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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