Detailed information for compound 1292456

Basic information

Technical information
  • TDR Targets ID: 1292456
  • Name: 2-(benzoylamino)-N,N-diethyl-4,5-dimethylthio phene-3-carboxamide
  • MW: 330.444 | Formula: C18H22N2O2S
  • H donors: 1 H acceptors: 2 LogP: 4.28 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)c1c(NC(=O)c2ccccc2)sc(c1C)C)CC
  • InChi: 1S/C18H22N2O2S/c1-5-20(6-2)18(22)15-12(3)13(4)23-17(15)19-16(21)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3,(H,19,21)
  • InChiKey: XARJLASQFUDACG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(benzoylamino)-N,N-diethyl-4,5-dimethyl-thiophene-3-carboxamide
  • N,N-diethyl-4,5-dimethyl-2-[(oxo-phenylmethyl)amino]-3-thiophenecarboxamide
  • N,N-diethyl-4,5-dimethyl-2-(phenylcarbonylamino)thiophene-3-carboxamide
  • MLS000528960
  • SMR000121435
  • ST070519
  • 2-Benzoylamino-4,5-dimethyl-thiophene-3-carboxylic acid diethylamide
  • BAS 05167509
  • ZINC00131741
  • Oprea1_674482

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 multilocularis beta LACTamase domain containing family member 0.0043 0.1175 0.2107
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.7138 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1208 0.2167
Brugia malayi beta-lactamase 0.0043 0.1175 0.161
Loa Loa (eye worm) beta-lactamase 0.0043 0.1175 0.1646
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0627 0.111
Schistosoma mansoni alpha-glucosidase 0.0136 0.4676 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.1175 0.5
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0113 0.0116
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1175 0.1646
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0862 1
Onchocerca volvulus 0.0026 0.0534 0.0617
Loa Loa (eye worm) hypothetical protein 0.0043 0.1175 0.1646
Loa Loa (eye worm) hypothetical protein 0.0177 0.6209 0.8698
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1208 0.2167
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0782 0.1057
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1175 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1175 0.2327
Loa Loa (eye worm) hypothetical protein 0.0013 0.0031 0.0043
Mycobacterium leprae Probable lipase LipE 0.0043 0.1175 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.1175 0.1403
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1175 0.2327
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0627 0.1127
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.5507 0.7705
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.3949 0.5533
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1208 0.2399
Schistosoma mansoni lamin 0.0026 0.0534 0.0922
Trypanosoma brucei glucosidase, putative 0.0035 0.0862 0.7265
Loa Loa (eye worm) hypothetical protein 0.0029 0.0627 0.0879
Loa Loa (eye worm) hypothetical protein 0.0148 0.5122 0.7175
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1175 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.5507 1
Brugia malayi beta-lactamase family protein 0.0043 0.1175 0.161
Schistosoma mansoni alpha glucosidase 0.0035 0.0862 0.1641
Echinococcus granulosus lamin dm0 0.0026 0.0534 0.0939
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0862 0.1019
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0862 0.1019
Loa Loa (eye worm) hypothetical protein 0.0048 0.1358 0.1902
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.3949 0.5533
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0862 0.1019
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0113 0.0173
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0627 0.111
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0534 0.0748
Schistosoma mansoni intermediate filament proteins 0.0026 0.0534 0.0922
Schistosoma mansoni alpha-glucosidase 0.0136 0.4676 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1175 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0862 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1175 0.1403
Loa Loa (eye worm) hypothetical protein 0.0043 0.1175 0.1646
Toxoplasma gondii ABC1 family protein 0.0043 0.1175 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0113 0.0116
Loa Loa (eye worm) hypothetical protein 0.0043 0.1175 0.1646
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0113 0.0173
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1358 0.1902
Brugia malayi Pre-SET motif family protein 0.0202 0.7138 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1358 0.1867
Loa Loa (eye worm) hypothetical protein 0.0026 0.0516 0.0722
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.5507 1
Brugia malayi MH2 domain containing protein 0.0117 0.3949 0.5514
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1208 0.2167
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1175 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0627 0.1127
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0071 0.01
Loa Loa (eye worm) hypothetical protein 0.0043 0.1175 0.1646
Onchocerca volvulus 0.0148 0.5122 0.6241
Onchocerca volvulus 0.0026 0.0534 0.0617
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0862 0.1019
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1175 0.161
Loa Loa (eye worm) hypothetical protein 0.0043 0.1175 0.1646
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0113 0.0173
Onchocerca volvulus 0.0043 0.1175 0.1403
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1358 0.1867
Onchocerca volvulus 0.023 0.8188 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0534 0.0748
Mycobacterium ulcerans lipase LipD 0.0043 0.1175 0.5
Brugia malayi N-terminal motif family protein 0.0177 0.6209 0.8693
Brugia malayi Pre-SET motif family protein 0.0029 0.0627 0.084
Echinococcus multilocularis musashi 0.0026 0.0534 0.0939
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0587 0.1037
Loa Loa (eye worm) hypothetical protein 0.0043 0.1175 0.1646
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0113 0.0159
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0862 0.1019
Echinococcus granulosus lamin 0.0026 0.0534 0.0939
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0534 0.0708
Loa Loa (eye worm) hypothetical protein 0.0033 0.0782 0.1095
Echinococcus granulosus intermediate filament protein 0.0026 0.0534 0.0939
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1175 0.1403
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0071 0.0057
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0862 0.1019
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1175 0.1403
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1208 0.2399
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0862 0.1208
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.5507 1
Trichomonas vaginalis set domain proteins, putative 0.023 0.8188 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0177 0.6209 0.7574
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1208 0.2167
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0862 0.1019
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0862 0.7265
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.1208 0.1692
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0862 0.1019
Schistosoma mansoni lamin 0.0026 0.0534 0.0922
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0862 0.117
Schistosoma mansoni hypothetical protein 0.0033 0.0782 0.1465
Brugia malayi beta-lactamase family protein 0.0043 0.1175 0.161
Brugia malayi intermediate filament protein 0.0026 0.0534 0.0708
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1175 0.1403
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0862 0.1537
Onchocerca volvulus 0.0092 0.299 0.3628
Onchocerca volvulus 0.0029 0.0627 0.0732
Loa Loa (eye worm) hypothetical protein 0.0013 0.0018 0.0026
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.1208 0.1656
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0627 0.1127
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1175 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.1175 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0862 0.1537
Echinococcus granulosus GPCR family 2 0.0015 0.0113 0.0173
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.5507 0.7715
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1175 0.1403
Echinococcus multilocularis lamin 0.0026 0.0534 0.0939
Loa Loa (eye worm) hypothetical protein 0.0015 0.0113 0.0159
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1175 1
Onchocerca volvulus 0.0043 0.1175 0.1403
Echinococcus multilocularis GPCR, family 2 0.0015 0.0113 0.0173
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1208 0.2399
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0862 0.7265
Onchocerca volvulus 0.0043 0.1175 0.1403
Echinococcus multilocularis lamin dm0 0.0026 0.0534 0.0939
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0627 0.1127
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0862 0.4283
Brugia malayi hypothetical protein 0.0148 0.5122 0.7163
Leishmania major hypothetical protein, conserved 0.0043 0.1175 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0862 0.1019
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0627 0.111
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0862 0.7265
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1175 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1175 0.2107
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0113 0.0173
Loa Loa (eye worm) hypothetical protein 0.0026 0.0534 0.0748

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) 1.0418 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) 22.3872 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] 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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