Detailed information for compound 1329049

Basic information

Technical information
  • TDR Targets ID: 1329049
  • Name: ethyl 2-oxo-4-(oxolan-2-ylmethylamino)-1H-qui noline-3-carboxylate
  • MW: 316.352 | Formula: C17H20N2O4
  • H donors: 2 H acceptors: 3 LogP: 3.33 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(O)nc2c(c1NCC1CCCO1)cccc2
  • InChi: 1S/C17H20N2O4/c1-2-22-17(21)14-15(18-10-11-6-5-9-23-11)12-7-3-4-8-13(12)19-16(14)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H2,18,19,20)
  • InChiKey: RNUIRLDCDAPOIR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 2-oxo-4-(tetrahydrofuran-2-ylmethylamino)-1H-quinoline-3-carboxylate
  • 2-oxo-4-(2-tetrahydrofuranylmethylamino)-1H-quinoline-3-carboxylic acid ethyl ester
  • 2-keto-4-(tetrahydrofurfurylamino)-1H-quinoline-3-carboxylic acid ethyl ester
  • MLS000551281
  • SMR000145207
  • Oprea1_029667
  • 2-Oxo-4-[(tetrahydro-furan-2-ylmethyl)-amino]-1,2-dihydro-quinoline-3-carboxylic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0052 0.4357 0.4709
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0851 0.0721
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.7509 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0518 0.0559
Loa Loa (eye worm) hypothetical protein 0.0046 0.3611 0.3902
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.7509 1
Loa Loa (eye worm) hypothetical protein 0.003 0.1315 0.1421
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1315 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.7509 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1315 0.5
Brugia malayi hypothetical protein 0.003 0.1315 0.0059
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1315 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7509 0.9414
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.7956 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9752
Loa Loa (eye worm) hypothetical protein 0.0049 0.4024 0.4348
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9752
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1315 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.7509 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.3975
Loa Loa (eye worm) hypothetical protein 0.0085 0.9254 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.3975
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1315 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1315 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0851 0.0721
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.7509 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0518 0.0242
Brugia malayi Bromodomain containing protein 0.0046 0.3599 0.2673
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7509 0.9414
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0851 0.0679

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) 1.4125 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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