Detailed information for compound 71416

Basic information

Technical information
  • TDR Targets ID: 71416
  • Name: (4-chlorophenyl) N-(3,4-dihydro-1H-isoquinoli n-2-yl)-N-methylcarbamate
  • MW: 316.782 | Formula: C17H17ClN2O2
  • H donors: 0 H acceptors: 1 LogP: 4.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)OC(=O)N(N1CCc2c(C1)cccc2)C
  • InChi: 1S/C17H17ClN2O2/c1-19(17(21)22-16-8-6-15(18)7-9-16)20-11-10-13-4-2-3-5-14(13)12-20/h2-9H,10-12H2,1H3
  • InChiKey: XDRBVNAHWPNKCK-UHFFFAOYSA-N  

Network

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Synonyms

  • (4-chlorophenyl) N-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-carbamate
  • N-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbamic acid (4-chlorophenyl) ester
  • N-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-carbamic acid (4-chlorophenyl) ester

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
Plasmodium vivax thioredoxin reductase, putative 0.0062 0.3209 1
Trichomonas vaginalis glutathione reductase, putative 0.0022 0.0396 0.5
Plasmodium vivax glutathione reductase, putative 0.0062 0.3209 1
Plasmodium falciparum thioredoxin reductase 0.0062 0.3209 1
Trichomonas vaginalis mercuric reductase, putative 0.0022 0.0396 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0022 0.0396 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0022 0.0396 0.5
Leishmania major trypanothione reductase 0.0062 0.3209 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.016 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0022 0.0396 0.5
Treponema pallidum NADH oxidase 0.0022 0.0396 0.5
Toxoplasma gondii thioredoxin reductase 0.0062 0.3209 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0022 0.0396 0.0396
Plasmodium falciparum glutathione reductase 0.0062 0.3209 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0022 0.0396 0.5
Brugia malayi Serine/threonine-protein kinase Pim-3 0.016 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0022 0.0396 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0022 0.0396 0.5
Brugia malayi glutathione reductase 0.0062 0.3209 0.3209
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.016 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0022 0.0396 0.5
Brugia malayi Cytochrome P450 family protein 0.0026 0.0709 0.0709
Schistosoma mansoni serine/threonine protein kinase 0.016 1 1
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.016 1 1
Trypanosoma brucei trypanothione reductase 0.0062 0.3209 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.016 1 1
Loa Loa (eye worm) glutathione reductase 0.0062 0.3209 0.269
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.016 1 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0062 0.3209 0.2929
Trypanosoma cruzi trypanothione reductase, putative 0.0062 0.3209 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0062 0.3209 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0022 0.0396 0.5
Brugia malayi Thioredoxin reductase 0.0062 0.3209 0.3209
Loa Loa (eye worm) thioredoxin reductase 0.0062 0.3209 0.269
Echinococcus multilocularis thioredoxin glutathione reductase 0.0062 0.3209 0.2929

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 nM Inhibitory concentration of the compound against recombinant human hormone sensitive lipase (HSL); Not tested ChEMBL. 15026062
Inhibition (binding) = 2 % Inhibition of recombinant human hormone sensitive lipase (HSL) ChEMBL. 15026062
Inhibition (binding) = 2 % Inhibition of recombinant human hormone sensitive lipase (HSL) ChEMBL. 15026062

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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