Detailed information for compound 1292593

Basic information

Technical information
  • TDR Targets ID: 1292593
  • Name: N-[1-[(2-dimethylamino-2-thiophen-2-ylethyl)a mino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenza mide
  • MW: 417.565 | Formula: C22H31N3O3S
  • H donors: 2 H acceptors: 2 LogP: 3.53 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)C(=O)NC(C(=O)NCC(c1cccs1)N(C)C)C(C)C
  • InChi: 1S/C22H31N3O3S/c1-6-28-17-11-9-16(10-12-17)21(26)24-20(15(2)3)22(27)23-14-18(25(4)5)19-8-7-13-29-19/h7-13,15,18,20H,6,14H2,1-5H3,(H,23,27)(H,24,26)
  • InChiKey: AIOGJFNBFFFSMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-[[2-dimethylamino-2-(2-thienyl)ethyl]carbamoyl]-2-methyl-propyl]-4-ethoxy-benzamide
  • N-[1-[[[2-dimethylamino-2-(2-thienyl)ethyl]amino]-oxomethyl]-2-methylpropyl]-4-ethoxybenzamide
  • N-[1-[(2-dimethylamino-2-thiophen-2-yl-ethyl)amino]-3-methyl-1-oxo-butan-2-yl]-4-ethoxy-benzamide
  • T5508759

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus lysine specific histone demethylase 1A 0.0027 0.0368 0.0241
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0393 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.013 0.0286
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0135 0.4164 0.4087
Schistosoma mansoni amine oxidase 0.0027 0.0368 0.0241
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0393 0.0266
Loa Loa (eye worm) hypothetical protein 0.0039 0.0771 0.0649
Schistosoma mansoni amine oxidase 0.0027 0.0368 0.0241
Leishmania major UDP-galactopyranose mutase 0.0027 0.0368 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.4164 0.4087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0976 0.0856
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0976 0.0856
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0976 0.0856
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0135 0.4164 0.4087
Loa Loa (eye worm) hypothetical protein 0.0026 0.033 0.0202
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.033 0.7597
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.033 0.7597
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0205 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.4164 0.4087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0976 0.0856
Trypanosoma cruzi UDP-galactopyranose mutase 0.0027 0.0368 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0027 0.0368 0.9056
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0027 0.0368 0.9056
Plasmodium vivax hypothetical protein, conserved 0.0027 0.0368 0.9056
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.033 0.7597
Mycobacterium tuberculosis Possible oxidoreductase 0.0027 0.0368 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.033 0.8388
Brugia malayi SWIRM domain containing protein 0.0146 0.4567 1
Onchocerca volvulus 0.0146 0.4567 0.5
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0205 0.3132
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0027 0.0368 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0027 0.0368 0.9056
Echinococcus granulosus importin subunit beta 1 0.0028 0.0393 0.0266
Schistosoma mansoni importin beta-1 0.0028 0.0393 0.0266
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0205 1
Brugia malayi hypothetical protein 0.0026 0.033 0.0722
Mycobacterium tuberculosis Conserved hypothetical protein 0.0027 0.0368 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0027 0.0368 0.9056
Mycobacterium ulcerans monoamine oxidase 0.0027 0.0368 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0027 0.0368 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0027 0.0368 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0976 0.0856
Plasmodium falciparum importin beta, putative 0.0028 0.0393 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.4567 0.4496
Brugia malayi hypothetical protein 0.0027 0.0368 0.0805
Leishmania major importin beta-1 subunit, putative 0.0023 0.0205 0.3132
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0027 0.0368 0.9056
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0976 0.0856
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.033 0.8388
Brugia malayi amine oxidase, flavin-containing family protein 0.0039 0.0771 0.1688
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.033 0.7597
Loa Loa (eye worm) hypothetical protein 0.0027 0.0368 0.0241
Loa Loa (eye worm) hypothetical protein 0.0027 0.0368 0.0241
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0027 0.0368 0.9056
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0976 0.0856
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.033 0.7597
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0393 1
Brugia malayi Importin beta-1 subunit 0.0028 0.0393 0.086
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0027 0.0368 0.0241
Plasmodium vivax hypothetical protein, conserved 0.0027 0.0368 0.9056
Mycobacterium ulcerans oxidoreductase 0.0027 0.0368 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0976 0.2136
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0027 0.0368 0.5
Leishmania major hypothetical protein, conserved 0.0026 0.033 0.8388
Chlamydia trachomatis protoporphyrinogen oxidase 0.0027 0.0368 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0027 0.0368 0.9056
Echinococcus multilocularis protoporphyrinogen oxidase 0.0027 0.0368 0.0241
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0393 1
Echinococcus multilocularis 0.0027 0.0368 0.0241
Echinococcus granulosus lysine specific histone demethylase 1A 0.0135 0.4164 0.4087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0976 0.0856
Loa Loa (eye worm) hypothetical protein 0.0028 0.0393 0.0266
Entamoeba histolytica hypothetical protein 0.0023 0.0205 1
Mycobacterium ulcerans dehydrogenase 0.0027 0.0368 0.5
Plasmodium vivax importin-beta 2, putative 0.0028 0.0393 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0027 0.0368 0.5
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.013 0.5
Brugia malayi RNA, U transporter 1 0.008 0.2223 0.4868
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0205 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 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 Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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