Detailed information for compound 1312733

Basic information

Technical information
  • TDR Targets ID: 1312733
  • Name: 4-methyl-N-[1-[2-oxo-2-(thiophen-2-ylmethylam ino)ethyl]piperidin-4-yl]benzamide
  • MW: 371.496 | Formula: C20H25N3O2S
  • H donors: 2 H acceptors: 2 LogP: 2.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1CCC(CC1)NC(=O)c1ccc(cc1)C)NCc1cccs1
  • InChi: 1S/C20H25N3O2S/c1-15-4-6-16(7-5-15)20(25)22-17-8-10-23(11-9-17)14-19(24)21-13-18-3-2-12-26-18/h2-7,12,17H,8-11,13-14H2,1H3,(H,21,24)(H,22,25)
  • InChiKey: ZYFDYGABLPCSLJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-methyl-N-[1-[2-oxo-2-(2-thienylmethylamino)ethyl]-4-piperidyl]benzamide
  • 4-methyl-N-[1-[2-oxo-2-(2-thienylmethylamino)ethyl]-4-piperidinyl]benzamide
  • N-[1-[2-keto-2-(2-thienylmethylamino)ethyl]-4-piperidyl]-4-methyl-benzamide
  • MLS000708320
  • SMR000287787
  • ASN 06465626

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C 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_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 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
Loa Loa (eye worm) 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
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 cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus 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
Onchocerca volvulus 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 granulosus lamin dm0 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 Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative 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 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
Schistosoma japonicum expressed 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
Loa Loa (eye worm) hypothetical 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
Echinococcus multilocularis musashi 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
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
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
Loa Loa (eye worm) flavodoxin family protein 0.0122 0.3469 0.3469
Loa Loa (eye worm) diaphorase 0.0036 0.0626 0.0626
Leishmania major cytochrome P450 reductase, putative 0.0284 0.8798 0.8717
Loa Loa (eye worm) hypothetical protein 0.0032 0.048 0.048
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0122 0.3469 0.3033
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.05 0.05
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0036 0.0626 0.0626
Echinococcus granulosus NADPH cytochrome P450 reductase 0.032 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.032 1 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0122 0.3469 0.3033
Schistosoma mansoni NADPH flavin oxidoreductase 0.0161 0.4752 0.4476
Plasmodium vivax hypothetical protein, conserved 0.0122 0.3469 0.3033
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.032 1 1
Brugia malayi FAD binding domain containing protein 0.0198 0.5954 0.5954
Echinococcus granulosus cytochrome b5 reductase 4 0.0036 0.0626 0.0133
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0036 0.0626 0.5
Brugia malayi intermediate filament protein 0.0033 0.05 0.05
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.032 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0198 0.5954 0.5954
Entamoeba histolytica type A flavoprotein, putative 0.0122 0.3469 0.5
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0036 0.0626 0.0133
Schistosoma mansoni diflavin oxidoreductase 0.0159 0.4672 0.4391
Entamoeba histolytica type A flavoprotein, putative 0.0122 0.3469 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0122 0.3469 0.5
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0122 0.3469 0.3033
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.032 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0159 0.4672 1
Onchocerca volvulus 0.0036 0.0626 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.032 1 1
Loa Loa (eye worm) hypothetical protein 0.032 1 1
Trichomonas vaginalis sulfite reductase, putative 0.032 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.05 0.05
Echinococcus multilocularis methionine synthase reductase 0.0198 0.5954 0.5742
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.032 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0284 0.8798 0.8717
Echinococcus multilocularis cytochrome b5 reductase 4 0.0036 0.0626 0.0133
Giardia lamblia Nitric oxide synthase, inducible 0.0284 0.8798 1
Trypanosoma cruzi p450 reductase, putative 0.032 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.05 0.05
Entamoeba histolytica type A flavoprotein, putative 0.0122 0.3469 0.5
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0122 0.3469 0.3033
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0036 0.0626 0.0133
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.032 1 1
Mycobacterium tuberculosis Possible oxygenase 0.0036 0.0626 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.032 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.032 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0122 0.3469 0.5
Schistosoma mansoni cytochrome B5 0.0036 0.0626 0.0133
Chlamydia trachomatis sulfite reductase 0.0198 0.5954 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.032 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0284 0.8798 0.8159
Giardia lamblia Hypothetical protein 0.0284 0.8798 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0159 0.4672 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.032 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.032 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0122 0.3469 0.3033
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0198 0.5954 0.5742
Schistosoma mansoni cytochrome P450 reductase 0.032 1 1
Leishmania major hypothetical protein, conserved 0.0122 0.3469 0.3033
Echinococcus granulosus methionine synthase reductase 0.0198 0.5954 0.5742
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0036 0.0626 0.5
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0122 0.3469 0.3033
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0036 0.0626 0.0626
Leishmania major p450 reductase, putative 0.032 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.032 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.032 1 1
Brugia malayi flavodoxin family protein 0.0122 0.3469 0.3469
Brugia malayi diaphorase 0.0036 0.0626 0.0626
Loa Loa (eye worm) intermediate filament protein 0.0033 0.05 0.05
Echinococcus granulosus cytochrome b5 reductase 4 0.0036 0.0626 0.0133
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.032 1 1
Brugia malayi FAD binding domain containing protein 0.032 1 1
Treponema pallidum flavodoxin 0.0122 0.3469 1
Mycobacterium tuberculosis Probable monooxygenase 0.0036 0.0626 0.5
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0036 0.0626 0.0133
Mycobacterium tuberculosis Probable oxidoreductase 0.0036 0.0626 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0045 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.3115 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 39.8107 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) 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

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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