Detailed information for compound 1392680

Basic information

Technical information
  • TDR Targets ID: 1392680
  • Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyri din-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
  • MW: 428.526 | Formula: C26H28N4O2
  • H donors: 2 H acceptors: 3 LogP: 3.56 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(cc(c1)C)NC(=O)C(=O)NCC(N1CCc2c(C1)cccc2)c1cccnc1
  • InChi: 1S/C26H28N4O2/c1-18-12-19(2)14-23(13-18)29-26(32)25(31)28-16-24(21-8-5-10-27-15-21)30-11-9-20-6-3-4-7-22(20)17-30/h3-8,10,12-15,24H,9,11,16-17H2,1-2H3,(H,28,31)(H,29,32)
  • InChiKey: GRMHMNJYUQIVHR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-pyridyl)ethyl]-N'-(3,5-dimethylphenyl)oxamide
  • N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yl-ethyl]-N'-(3,5-dimethylphenyl)ethanediamide
  • E155-1119
  • NCGC00120791-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax DNA polymerase alpha, putative 0.0118 0.2041 0.3787
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.024 0.5389 1
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0089 0.1252 0.2324
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.024 0.5389 1
Brugia malayi DNA polymerase delta catalytic subunit 0.024 0.5389 1
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.024 0.5389 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0165 0.0305
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0089 0.1252 0.0655
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.024 0.5389 0.5389
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6427 1
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0089 0.1252 0.2324
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.024 0.5389 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0089 0.1252 0.2324
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0128 0.2319 0.4304
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0098 0.1489 0.2762
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0049 0.0165 0.0063
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0089 0.1252 0.2324
Loa Loa (eye worm) hypothetical protein 0.0049 0.0165 0.0305
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.024 0.5389 1
Brugia malayi DNA polymerase family B containing protein 0.0089 0.1252 0.2324
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0089 0.1252 0.2324
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.019 0.4032 0.7482
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0118 0.2041 0.3787
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.024 0.5389 1
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0089 0.1252 0.2324
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0089 0.1252 0.2324
Loa Loa (eye worm) hypothetical protein 0.0148 0.2872 0.5329
Plasmodium vivax DNA polymerase zeta catalytic subunit, putative 0.0089 0.1252 0.2324
Toxoplasma gondii DNA polymerase family B protein 0.0089 0.1252 0.2324
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0098 0.1489 0.2762
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0089 0.1252 0.1252
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0128 0.2319 0.2319
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.024 0.5389 1
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.024 0.5389 0.5389
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0089 0.1252 0.2324
Onchocerca volvulus 0.006 0.0446 0.0827
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0089 0.1252 0.1252
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0049 0.0165 0.0305
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.024 0.5389 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Giardia lamblia DNA polymerase delta, catalytic subunit 0.024 0.5389 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2762 0.5125
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2762 0.5125
Brugia malayi DNA polymerase alpha catalytic subunit 0.0118 0.2041 0.3787
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0089 0.1252 0.1252
Onchocerca volvulus DNA polymerase homolog 0.0089 0.1252 0.2324
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0089 0.1252 0.2324
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0089 0.1252 0.1252
Loa Loa (eye worm) hypothetical protein 0.006 0.0446 0.0827
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0089 0.1252 0.2324
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0148 0.2872 0.5329
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Plasmodium vivax DNA polymerase epsilon, catalytic subunit a, putative 0.0089 0.1252 0.2324
Brugia malayi MH2 domain containing protein 0.0144 0.2762 0.5125
Toxoplasma gondii DNA polymerase 0.024 0.5389 1
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0446 0.0827
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0089 0.1252 0.2324
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0098 0.1489 0.2762
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0049 0.0165 0.0305
Trichomonas vaginalis DNA polymerase II, putative 0.0098 0.1489 0.2762
Leishmania major DNA polymerase delta catalytic subunit, putative 0.024 0.5389 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.024 0.5389 1
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0128 0.2319 0.2319
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0098 0.1489 0.2762
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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