Detailed information for compound 1485469

Basic information

Technical information
  • TDR Targets ID: 1485469
  • Name: [2-(3-methylbutylamino)-2-oxoethyl] 3-quinoli n-2-ylprop-2-enoate
  • MW: 326.39 | Formula: C19H22N2O3
  • H donors: 1 H acceptors: 3 LogP: 3.54 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCNC(=O)COC(=O)/C=C/c1ccc2c(n1)cccc2)C
  • InChi: 1S/C19H22N2O3/c1-14(2)11-12-20-18(22)13-24-19(23)10-9-16-8-7-15-5-3-4-6-17(15)21-16/h3-10,14H,11-13H2,1-2H3,(H,20,22)/b10-9+
  • InChiKey: PLNFJPDLXPYDIY-MDZDMXLPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(3-methylbutylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
  • [2-(isopentylamino)-2-oxo-ethyl] 3-(2-quinolyl)prop-2-enoate
  • [2-(isopentylamino)-2-oxo-ethyl] (E)-3-(2-quinolyl)prop-2-enoate
  • (E)-3-(2-quinolyl)prop-2-enoic acid [2-(isopentylamino)-2-oxoethyl] ester
  • 3-(2-quinolyl)prop-2-enoic acid [2-(isopentylamino)-2-oxoethyl] ester
  • (E)-3-(2-quinolyl)acrylic acid [2-(isoamylamino)-2-keto-ethyl] ester
  • 3-(2-quinolyl)acrylic acid [2-(isoamylamino)-2-keto-ethyl] ester
  • [2-(3-methylbutylamino)-2-oxo-ethyl] 3-quinolin-2-ylprop-2-enoate
  • [2-(3-methylbutylamino)-2-oxo-ethyl] (E)-3-quinolin-2-ylprop-2-enoate
  • MLS001010681
  • SMR000352803
  • T5256059

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
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
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0294 0.5139 0.5097
Schistosoma mansoni hypothetical protein 0.0081 0.0872 0.0566
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 0.5139 0.5097
Giardia lamblia Rrm3p helicase 0.0538 1 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.118 0.4284
Trichomonas vaginalis conserved hypothetical protein 0.0538 1 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.2657 0.244
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0538 1 1
Brugia malayi DNA polymerase I family protein 0.0096 0.118 0.4284
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.2357 0.5
Echinococcus multilocularis hypothetical protein 0.0096 0.118 0.0885
Schistosoma mansoni DNA polymerase gamma 0.0096 0.118 0.0885
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0538 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0723 0.2623
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0267 0.0182
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.2755 1
Loa Loa (eye worm) acetyltransferase 0.0175 0.2755 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0538 1 1
Toxoplasma gondii hypothetical protein 0.0047 0.0208 0.5167
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0053 0.0324 0.0037
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0073 0.0723 0.5
Leishmania major mitochondrial DNA polymerase beta 0.0294 0.5139 0.3892
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0288 1
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0202 0.0042
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0538 1 1
Brugia malayi DNA polymerase alpha catalytic subunit 0.0043 0.0123 0.0446
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 0.5139 0.5097
Echinococcus granulosus DNA polymerase subunit gamma 0.0096 0.118 0.0919
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0538 1 1
Mycobacterium ulcerans hypothetical protein 0.0155 0.2357 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0538 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0538 1 1
Trypanosoma brucei RNA helicase, putative 0.0081 0.0872 0.0792
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.2755 0.2512
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0538 1 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0202 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0288 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0538 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0538 1 1
Schistosoma mansoni hypothetical protein 0.0538 1 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.2755 0.2512
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.2042 0.1973
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0288 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0139 0.2042 0.1973

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2936 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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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