Detailed information for compound 161711

Basic information

Technical information
  • TDR Targets ID: 161711
  • Name: 4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-di hydro-1H-isoquinolin-8-yl)benzamide
  • MW: 345.823 | Formula: C18H20ClN3O2
  • H donors: 2 H acceptors: 1 LogP: 2.55 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(N)c(cc1C(=O)Nc1cccc2c1CN(C)CC2)Cl
  • InChi: 1S/C18H20ClN3O2/c1-22-7-6-11-4-3-5-16(13(11)10-22)21-18(23)12-8-14(19)15(20)9-17(12)24-2/h3-5,8-9H,6-7,10,20H2,1-2H3,(H,21,23)
  • InChiKey: JOZDXBHORJRRPG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-azanyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)benzamide

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
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3133 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3133 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.3133 1 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.129 0.4042 0.4032
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.3133 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0244 0.0663 0.0427
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.3133 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.129 0.4042 0.4032
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0225 0.0601 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.0185 0.0168
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0244 0.0663 0.0655
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.3133 1 1
Echinococcus multilocularis protein patched 0.129 0.4042 0.4032
Mycobacterium ulcerans hypothetical protein 0.0129 0.0289 0.0062
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.147 0.4624 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.033 0.0313
Treponema pallidum fructose-bisphosphate aldolase 0.0225 0.0601 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.129 0.4042 0.4032
Echinococcus granulosus Protein patched homolog 1 0.129 0.4042 0.4032
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.011 0.0228 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.147 0.4624 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0116 0.0247 0.0239
Schistosoma mansoni hypothetical protein 0.0054 0.0046 0.0029
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0141 0.033 0.0313
Echinococcus multilocularis geminin 0.0348 0.0998 0.0982
Echinococcus granulosus Niemann Pick C1 protein 0.129 0.4042 0.4032
Brugia malayi Calcitonin receptor-like protein seb-1 0.0141 0.033 0.0313
Brugia malayi latrophilin 2 splice variant baaae 0.0097 0.0185 0.0168
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.3133 1 1
Schistosoma mansoni hypothetical protein 0.0097 0.0185 0.0168
Trichomonas vaginalis conserved hypothetical protein 0.129 0.4042 0.8554
Schistosoma mansoni hypothetical protein 0.0348 0.0998 0.0982
Schistosoma mansoni patched 1 0.129 0.4042 0.4032
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0244 0.0663 0.0655
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.147 0.4624 1
Echinococcus multilocularis sterol regulatory element binding protein 0.129 0.4042 0.4032
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.147 0.4624 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0129 0.0289 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.3133 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0141 0.033 0.0313
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0225 0.0601 0.5
Loa Loa (eye worm) hypothetical protein 0.129 0.4042 0.4032
Toxoplasma gondii hypothetical protein 0.0039 0 0.5
Echinococcus granulosus geminin 0.0348 0.0998 0.0982
Schistosoma mansoni hypothetical protein 0.0348 0.0998 0.0982
Loa Loa (eye worm) hypothetical protein 0.3133 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.129 0.4042 0.4032
Brugia malayi CHE-14 protein 0.129 0.4042 0.4032
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0244 0.0663 0.0427
Echinococcus multilocularis protein dispatched 1 0.129 0.4042 0.4032

Activities

Activity type Activity value Assay description Source Reference
Increase (functional) % Anticonvulsant activity was determined in mouse maximal electroshock seizure threshold (MEST) model at 1 hour post dose; ND= Not determined ChEMBL. 9873645
Increase (functional) 0 % Anticonvulsant activity was determined in mouse maximal electroshock seizure threshold (MEST) model at 1 hour post dose; ND= Not determined ChEMBL. 9873645
Increase (functional) 0 % Anticonvulsant activity was determined in rat maximal electroshock seizure threshold (MEST) model at 4 hour post dose; ND= Not determined ChEMBL. 9873645
Log Ki (binding) = 6.1 Inhibition of [3H]-SB-204,269 binding in rat forebrain ChEMBL. 9873645

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.