Detailed information for compound 1194431

Basic information

Technical information
  • TDR Targets ID: 1194431
  • Name: N-(1-butyl-2-oxo-3H-indol-3-yl)acetamide
  • MW: 246.305 | Formula: C14H18N2O2
  • H donors: 1 H acceptors: 2 LogP: 1.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1c2ccccc2C(C1=O)NC(=O)C
  • InChi: 1S/C14H18N2O2/c1-3-4-9-16-12-8-6-5-7-11(12)13(14(16)18)15-10(2)17/h5-8,13H,3-4,9H2,1-2H3,(H,15,17)
  • InChiKey: QFVSBYNVUSUVQY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1-butyl-2-oxo-indolin-3-yl)acetamide
  • N-(1-butyl-2-oxo-3-indolinyl)acetamide
  • N-(1-butyl-2-keto-indolin-3-yl)acetamide
  • N-(1-butyl-2-oxo-3H-indol-3-yl)ethanamide
  • N-(1-butyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
  • SMR000076430
  • STK191499
  • MLS000064303

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 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
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Neospora caninum hypothetical protein 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
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans aldehyde dehydrogenase 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
Mycobacterium ulcerans 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
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 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
Candida albicans Mitochondrial 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
Leishmania braziliensis 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
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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
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
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 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
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
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 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.002 0.0048 0.0052
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.3188 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.2048 0.2048
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.3188 0.3188
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.9249 0.9249
Brugia malayi hypothetical protein 0.003 0.2048 0.2215
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.9249 0.9249
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.2048 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.2048 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.8384 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.9249 0.9249
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.2048 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.2048 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.3188 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.3188 0.3188
Entamoeba histolytica hypothetical protein 0.0037 0.3188 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.9249 0.9249
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.2048 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 1 1
Leishmania major hypothetical protein, conserved 0.003 0.2048 0.2048
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.9249 0.9249
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.9249 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.9249 0.9249
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.2048 0.2443
Schistosoma mansoni hypothetical protein 0.0037 0.3188 0.3188
Brugia malayi hypothetical protein 0.0037 0.3188 0.3447
Entamoeba histolytica hypothetical protein 0.0037 0.3188 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.2048 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.3188 0.3188
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.9249 0.9249

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.1122 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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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