Detailed information for compound 1290067

Basic information

Technical information
  • TDR Targets ID: 1290067
  • Name: 3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-piperi din-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-on e
  • MW: 418.492 | Formula: C23H26N6O2
  • H donors: 1 H acceptors: 5 LogP: 3.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2cc(C)c(cc2cc1C(c1nnnn1Cc1ccco1)N1CCCCC1)C
  • InChi: 1S/C23H26N6O2/c1-15-11-17-13-19(23(30)24-20(17)12-16(15)2)21(28-8-4-3-5-9-28)22-25-26-27-29(22)14-18-7-6-10-31-18/h6-7,10-13,21H,3-5,8-9,14H2,1-2H3,(H,24,30)
  • InChiKey: GQEFVBBSUDREEN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[1-(2-furylmethyl)tetrazol-5-yl]-(1-piperidyl)methyl]-6,7-dimethyl-1H-quinolin-2-one
  • 3-[[1-(2-furylmethyl)-5-tetrazolyl]-(1-piperidyl)methyl]-6,7-dimethyl-1H-quinolin-2-one
  • 3-[[1-(2-furylmethyl)tetrazol-5-yl]-piperidino-methyl]-6,7-dimethyl-carbostyril
  • 3-[[1-(furan-2-ylmethyl)-1,2,3,4-tetrazol-5-yl]-piperidin-1-yl-methyl]-6,7-dimethyl-1H-quinolin-2-one
  • SMR000124893
  • Oprea1_513249
  • ASN 05213894
  • 3-[(1-Furan-2-ylmethyl-1H-tetrazol-5-yl)-piperidin-1-yl-methyl]-6,7-dimethyl-1H-quinolin-2-one
  • MLS000067387

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana 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
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
Toxoplasma gondii 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein 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 japonicum Retinal dehydrogenase 1, putative 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2662 0.2486
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4272 0.4134
Brugia malayi MH1 domain containing protein 0.0008 0.0235 0.0316
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4272 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2662 0.2486
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4272 0.5
Brugia malayi MH2 domain containing protein 0.0008 0.0235 0.0316
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.4272 0.5
Brugia malayi MH1 domain containing protein 0.0008 0.0235 0.0316
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2662 0.2486
Loa Loa (eye worm) Smad1 0.0008 0.0235 0.0316
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2662 0.2486
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.4272 0.4134
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2662 0.2486
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.2662 0.359
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.2662 0.359
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4272 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4272 0.4134
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0235 0.0316
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2662 0.2486
Brugia malayi MH2 domain containing protein 0.0008 0.0235 0.0316
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.7415 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0235 0.0316
Brugia malayi Smad1 0.0008 0.0235 0.0316
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.7415 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.4272 0.5
Brugia malayi MH2 domain containing protein 0.0124 0.7415 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.4272 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.4272 0.4134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2662 0.2486

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 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 (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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