Detailed information for compound 873505

Basic information

Technical information
  • TDR Targets ID: 873505
  • Name: ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylm ethyl)piperidine-1-carbonyl]amino]benzoate
  • MW: 421.532 | Formula: C25H31N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N1CCC(CC1)CN1CCc2c(C1)cccc2
  • InChi: 1S/C25H31N3O3/c1-2-31-24(29)21-7-9-23(10-8-21)26-25(30)28-15-11-19(12-16-28)17-27-14-13-20-5-3-4-6-22(20)18-27/h3-10,19H,2,11-18H2,1H3,(H,26,30)
  • InChiKey: LMBWMDCBBNSTPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-piperidinyl]-oxomethyl]amino]benzoic acid ethyl ester
  • 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoic acid ethyl ester
  • ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]carbonylamino]benzoate

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
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.2565 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.2565 0.363
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.051 0.0722
Trypanosoma brucei cytochrome P450, putative 0.0016 0.0381 0.1487
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0381 0.1487
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.5822 0.824
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.2565 0.363
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.1547 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0991 0.103
Schistosoma mansoni hypothetical protein 0.0166 0.7066 0.7346
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.2565 1
Echinococcus granulosus geminin 0.0166 0.7066 1
Schistosoma mansoni ATP synthase F0 subunit 6 0.0224 0.9619 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.051 0.0583
Brugia malayi Cytochrome P450 family protein 0.0016 0.0381 0.0436
Loa Loa (eye worm) hypothetical protein 0.0029 0.0991 0.1133
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0991 0.103
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.051 0.199
Leishmania major cytochrome p450-like protein 0.0016 0.0381 0.1487
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.1392 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0991 0.6407
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit A 0.0224 0.9619 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.1547 0.2189
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.1547 0.1092
Echinococcus multilocularis geminin 0.0166 0.7066 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.8749 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.2565 0.2666
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.051 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.1392 0.4293
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0991 0.103
Schistosoma mansoni hypothetical protein 0.0166 0.7066 0.7346
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.051 0.0531
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.051 0.0583
Schistosoma mansoni ap endonuclease 0.0018 0.051 0.0531
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.051 0.199
Brugia malayi Cytochrome P450 family protein 0.0016 0.0381 0.0436
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0142 0.5999 0.849
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.1547 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0073 0.0084
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0991 0.1403
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.1392 1
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.1355 0.1917
Plasmodium vivax SET domain protein, putative 0.0029 0.0991 0.4637
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.051 0.199
Echinococcus granulosus transcription factor Dp 1 0.0037 0.1355 0.1917
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.2565 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0142 0.5999 0.6237
Mycobacterium leprae PROBABLE ATP SYNTHASE A CHAIN ATPB (PROTEIN 6) 0.0224 0.9619 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0016 0.0381 0.0396
Loa Loa (eye worm) acetyltransferase 0.0142 0.5999 0.6857
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0991 0.103
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.2565 0.2931
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.2565 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0991 0.1133
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0381 0.0436
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.1547 0.1092
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.051 0.199
Brugia malayi Pre-SET motif family protein 0.0204 0.8749 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.2565 0.2931
Trichomonas vaginalis set domain proteins, putative 0.0232 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.051 0.0531
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0381 0.0436
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0991 0.1403
Mycobacterium tuberculosis Probable ATP synthase a chain AtpB (protein 6) 0.0224 0.9619 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.1547 1
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0381 0.1487
Mycobacterium ulcerans F0F1 ATP synthase subunit A 0.0224 0.9619 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0943 0.1335
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.2565 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.051 0.0722
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0381 0.0436
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0991 0.1403
Toxoplasma gondii exonuclease III APE 0.0018 0.051 0.33
Brugia malayi acetyltransferase, GNAT family protein 0.0142 0.5999 0.6857
Schistosoma mansoni ap endonuclease 0.0018 0.051 0.0531

Activities

No activities found for this compound.

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

No literature references available for this target.

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