Detailed information for compound 1885967

Basic information

Technical information
  • TDR Targets ID: 1885967
  • Name: 2-butanoyl-5,5-dimethyl-3-propylaminocyclohex -2-en-1-one
  • MW: 251.364 | Formula: C15H25NO2
  • H donors: 1 H acceptors: 2 LogP: 3.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNC1=C(C(=O)CCC)C(=O)CC(C1)(C)C
  • InChi: 1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h16H,5-10H2,1-4H3
  • InChiKey: NTSJDSGFOAPPHP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-butanoyl-5,5-dimethyl-3-propylamino-cyclohex-2-en-1-one
  • 5,5-dimethyl-2-(1-oxobutyl)-3-propylamino-1-cyclohex-2-enone
  • 2-butyryl-5,5-dimethyl-3-propylamino-cyclohex-2-en-1-one
  • MLS000712090
  • SMR000281857
  • STOCK1N-31567
  • 2-Butyryl-5,5-dimethyl-3-propylamino-cyclohex-2-enone
  • BAS 00700953
  • AG-690/11765526
  • Oprea1_591252
  • Oprea1_326390

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 0.2195 0.1948
Plasmodium falciparum plasmepsin IV 0.0151 0.1426 0.4573
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1736 0.3871
Onchocerca volvulus 0.0073 0.0306 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0151 0.1426 1
Plasmodium vivax aspartyl protease, putative 0.0244 0.2755 1
Brugia malayi aspartic protease BmAsp-2, identical 0.0073 0.0306 0.5
Toxoplasma gondii aspartyl protease 0.0073 0.0306 0.075
Echinococcus multilocularis geminin 0.0205 0.2195 1
Plasmodium falciparum plasmepsin VI 0.0151 0.1426 0.4573
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0151 0.1426 0.5
Onchocerca volvulus 0.0073 0.0306 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1736 0.3871
Plasmodium falciparum plasmepsin II 0.0151 0.1426 0.4573
Plasmodium falciparum plasmepsin IX 0.0244 0.2755 1
Echinococcus granulosus geminin 0.0205 0.2195 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.1426 1
Brugia malayi Pepsin A precursor 0.0073 0.0306 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0151 0.1426 0.1155
Brugia malayi hypothetical protein 0.0073 0.0306 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.4486 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4486 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0073 0.0306 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0151 0.1426 0.498
Brugia malayi hypothetical protein 0.0073 0.0306 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0151 0.1426 0.498
Plasmodium vivax plasmepsin IV, putative 0.0151 0.1426 0.4573
Plasmodium falciparum plasmepsin I 0.0151 0.1426 0.4573
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0073 0.0306 0.075
Schistosoma mansoni cathepsin D (A01 family) 0.075 1 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0073 0.0306 0.5
Plasmodium falciparum plasmepsin X 0.0244 0.2755 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4486 1
Plasmodium vivax aspartyl protease, putative 0.0244 0.2755 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.4486 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.2015 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0161 0.0358
Plasmodium vivax aspartyl proteinase, putative 0.0151 0.1426 0.4573
Schistosoma mansoni hypothetical protein 0.0205 0.2195 0.1948
Toxoplasma gondii aspartyl protease ASP3 0.0244 0.2755 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.2015 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0447 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6626 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 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) 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

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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