Detailed information for compound 1425172

Basic information

Technical information
  • TDR Targets ID: 1425172
  • Name: (2-methylamino-2-oxoethyl) 2-chloro-5-(3,4-di hydro-2H-quinolin-1-ylsulfonyl)benzoate
  • MW: 422.883 | Formula: C19H19ClN2O5S
  • H donors: 1 H acceptors: 4 LogP: 2.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)COC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCc2c1cccc2
  • InChi: 1S/C19H19ClN2O5S/c1-21-18(23)12-27-19(24)15-11-14(8-9-16(15)20)28(25,26)22-10-4-6-13-5-2-3-7-17(13)22/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,21,23)
  • InChiKey: UBJTXCRUEVNEFM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2-methylamino-2-oxo-ethyl) 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
  • 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoic acid (2-methylamino-2-oxoethyl) ester
  • 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoic acid (2-keto-2-methylamino-ethyl) ester
  • T0516-5370
  • ZINC03248333

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.1664 0.1994
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.1575 0.183
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0084 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0084 0.5
Trypanosoma brucei ISWI complex protein 0.0018 0.1327 0.5
Schistosoma mansoni cpg binding protein 0.0039 0.3726 0.4466
Schistosoma mansoni hypothetical protein 0.0025 0.2081 0.2494
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0084 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0084 0.5
Schistosoma mansoni cpg binding protein 0.0039 0.3726 0.4466
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0084 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0029 0.2583 0.3145
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.1664 0.1994
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0084 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0069 0.7192 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0084 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0084 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.9164 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0084 0.5
Echinococcus granulosus cpg binding protein 0.0039 0.3726 0.4637
Leishmania major hypothetical protein, conserved 0.0018 0.1327 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.4924 0.5373
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.1664 0.1946
Brugia malayi PHD-finger family protein 0.0032 0.2918 0.2406
Brugia malayi CXXC zinc finger family protein 0.0035 0.3224 0.2735
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0084 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0029 0.2583 0.3096
Trypanosoma cruzi ISWI complex protein 0.0018 0.1327 0.5
Schistosoma mansoni zinc finger protein 0.0018 0.1327 0.159
Brugia malayi Bromodomain containing protein 0.0046 0.4579 0.4187
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0084 0.5
Echinococcus multilocularis cpg binding protein 0.0039 0.3726 0.4637
Loa Loa (eye worm) histone methyltransferase 0.0011 0.042 0.0458
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0084 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0172 0.0207
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.4244 0.5313
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.3224 0.3519
Echinococcus multilocularis zinc finger protein 0.0026 0.2163 0.2597
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.7777 0.9322
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0029 0.2583 0.3145
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0084 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.0084 0.5
Schistosoma mansoni zinc finger protein 0.0026 0.2163 0.2593
Loa Loa (eye worm) hypothetical protein 0.0053 0.5425 0.5921
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0084 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.1327 0.159
Loa Loa (eye worm) hypothetical protein 0.0046 0.4589 0.5008
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0084 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.1664 0.1816
Schistosoma mansoni cpg binding protein 0.0035 0.3224 0.3865
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.1575 0.183
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.1575 0.1888
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0074 0.7837 1
Echinococcus granulosus zinc finger protein 0.0026 0.2163 0.2597
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.042 0.0323
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0084 0.5
Onchocerca volvulus 0.0035 0.3224 0.5
Trypanosoma cruzi ISWI complex protein 0.0018 0.1327 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.1664 0.1946
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.042 0.0323
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.1662 0.1813
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.1575 0.1888
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0084 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0074 0.7837 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.4244 0.5313
Schistosoma mansoni bromodomain containing protein 0.0078 0.8343 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.2081 0.2271

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 59.7279 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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