Detailed information for compound 1415872

Basic information

Technical information
  • TDR Targets ID: 1415872
  • Name: [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
  • MW: 365.211 | Formula: C17H14Cl2N2O3
  • H donors: 0 H acceptors: 3 LogP: 3.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cnc(c(c1)Cl)Cl)OCC(=O)N1CCCc2c1cccc2
  • InChi: 1S/C17H14Cl2N2O3/c18-13-8-12(9-20-16(13)19)17(23)24-10-15(22)21-7-3-5-11-4-1-2-6-14(11)21/h1-2,4,6,8-9H,3,5,7,10H2
  • InChiKey: HICLTUUCICGFFR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl] 5,6-dichloropyridine-3-carboxylate
  • 5,6-dichloro-3-pyridinecarboxylic acid [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] ester
  • 5,6-dichloronicotinic acid [2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl] ester
  • Oprea1_297004
  • T0517-1769
  • ZINC03361671
  • MLS000391207
  • SMR000260244

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Aminopeptidase M1, putative 0.0233 0.1279 1
Echinococcus multilocularis aminopeptidase N 0.0792 1 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0233 0.1279 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0233 0.1279 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0233 0.1279 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0233 0.1279 0.5
Onchocerca volvulus 0.0792 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0233 0.1279 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0233 0.1279 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0233 0.1279 0.1279
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0233 0.1279 0.1279
Trypanosoma cruzi aminopeptidase, putative 0.0233 0.1279 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0233 0.1279 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0641 0.7641 0.8762
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0233 0.1279 0.1279
Brugia malayi hypothetical protein 0.0286 0.2095 0.0936
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0233 0.1279 1
Loa Loa (eye worm) aminopeptidase N 0.0233 0.1279 0.1467
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0233 0.1279 0.1279
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0233 0.1279 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2095 0.0936
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0233 0.1279 0.1279
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0233 0.1279 0.1279
Entamoeba histolytica aminopeptidase, putative 0.0233 0.1279 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2095 0.2095
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0233 0.1279 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0233 0.1279 0.5
Echinococcus granulosus aminopeptidase N 0.0792 1 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.2095 0.2403
Loa Loa (eye worm) hypothetical protein 0.0559 0.6362 0.7295
Loa Loa (eye worm) hypothetical protein 0.071 0.8721 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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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