Detailed information for compound 1367733

Basic information

Technical information
  • TDR Targets ID: 1367733
  • Name: ethyl 2-amino-6-(2-phenylethyl)-5,7-dihydro-4 H-thieno[5,4-c]pyridine-3-carboxylate
  • MW: 330.444 | Formula: C18H22N2O2S
  • H donors: 1 H acceptors: 1 LogP: 3.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(N)sc2c1CCN(C2)CCc1ccccc1
  • InChi: 1S/C18H22N2O2S/c1-2-22-18(21)16-14-9-11-20(12-15(14)23-17(16)19)10-8-13-6-4-3-5-7-13/h3-7H,2,8-12,19H2,1H3
  • InChiKey: YIAPVCLCADJYMX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-6-(2-phenylethyl)-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxylic acid ethyl ester
  • 5913-95-1
  • STK086264
  • EU-0048375
  • 2-Amino-6-phenethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
  • MLS001204966
  • SMR000516298
  • BAS 01176744
  • Oprea1_821112
  • Oprea1_363382

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
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
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0142 0.1597 0.4074
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.013 0.1451 0.357
Toxoplasma gondii hypothetical protein 0.0054 0.0545 0.1643
Giardia lamblia Alanyl dipeptidyl peptidase 0.0054 0.0545 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0428 0.0992
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0014 0.0064 0.0064
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3222 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0286 0.3316 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0142 0.1597 0.4817
Echinococcus multilocularis GPCR, family 2 0.0014 0.0064 0.0064
Trypanosoma cruzi hypothetical protein, conserved 0.0054 0.0545 0.0444
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0045 0.0428 0.0992
Toxoplasma gondii prolyl endopeptidase 0.0286 0.3316 1
Trypanosoma brucei oligopeptidase b 0.013 0.1451 0.357
Schistosoma mansoni hypothetical protein 0.0014 0.0064 0.0148
Trypanosoma cruzi prolyl endopeptidase 0.0286 0.3316 1
Brugia malayi prolyl oligopeptidase family protein 0.0369 0.4317 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0142 0.1597 0.4074
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0054 0.0545 0.1262
Brugia malayi prolyl oligopeptidase family protein 0.0142 0.1597 0.37
Brugia malayi Latrophilin receptor protein 2 0.0014 0.0064 0.0148
Echinococcus granulosus acylamino acid releasing enzyme 0.0054 0.0545 0.1262
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0014 0.0064 0.0148
Echinococcus granulosus prolyl endopeptidase 0.0286 0.3316 0.7681
Onchocerca volvulus 0.0043 0.0416 0.0963
Loa Loa (eye worm) hypothetical protein 0.0043 0.0416 0.0963
Brugia malayi latrophilin 2 splice variant baaae 0.003 0.026 0.0602
Loa Loa (eye worm) hypothetical protein 0.003 0.026 0.0602
Giardia lamblia Alanyl dipeptidyl peptidase 0.0054 0.0545 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0064 0.0148
Loa Loa (eye worm) prolyl oligopeptidase 0.0054 0.0545 0.1262
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0231 0.2666 0.8021
Echinococcus multilocularis prolyl endopeptidase 0.0286 0.3316 0.3316
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0054 0.0545 0.0444
Brugia malayi MH2 domain containing protein 0.0107 0.1172 0.2715
Onchocerca volvulus Prolyl endopeptidase homolog 0.0286 0.3316 0.7681
Trypanosoma cruzi hypothetical protein, conserved 0.0054 0.0545 0.0444
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0054 0.0545 1
Brugia malayi prolyl oligopeptidase family protein 0.0286 0.3316 0.7681
Loa Loa (eye worm) hypothetical protein 0.0286 0.3316 0.7681
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0014 0.0064 0.0148
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.109 1
Brugia malayi hypothetical protein 0.0088 0.0948 0.2196
Brugia malayi beta-lactamase family protein 0.0043 0.0416 0.0963
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0416 0.0963
Trypanosoma brucei prolyl oligopeptidase, putative 0.013 0.1451 0.357
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.013 0.1451 0.357
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0054 0.0545 0.1262
Loa Loa (eye worm) hypothetical protein 0.01 0.109 0.2524
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0014 0.0064 0.0064
Trypanosoma brucei prolyl endopeptidase 0.0286 0.3316 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0107 0.1172 0.2715
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.013 0.1451 0.369
Onchocerca volvulus 0.0043 0.0416 0.0963
Brugia malayi beta-lactamase family protein 0.0043 0.0416 0.0963
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0416 0.0963
Schistosoma mansoni hypothetical protein 0.003 0.026 0.0602
Echinococcus multilocularis acylamino acid releasing enzyme 0.0054 0.0545 0.0545
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0369 0.4317 0.4317
Brugia malayi N-terminal motif family protein 0.0178 0.2023 0.4687
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.013 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.2023 0.4687
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0142 0.1597 0.4074
Loa Loa (eye worm) hypothetical protein 0.0054 0.0545 0.1262
Loa Loa (eye worm) hypothetical protein 0.0043 0.0416 0.0963
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0045 0.0428 0.0992
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0286 0.3316 0.7681
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0142 0.1597 0.4074
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0369 0.4317 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0948 0.2196
Loa Loa (eye worm) hypothetical protein 0.0043 0.0416 0.0963
Plasmodium vivax hypothetical protein, conserved 0.0054 0.0545 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0416 0.0963
Mycobacterium tuberculosis Probable peptidase 0.013 0.1451 0.369
Trypanosoma cruzi oligopeptidase b 0.013 0.1451 0.357
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0142 0.1597 0.1597
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0054 0.0545 0.1643
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.013 0.1451 0.357
Loa Loa (eye worm) latrophilin receptor protein 2 0.0014 0.0064 0.0148
Loa Loa (eye worm) hypothetical protein 0.0054 0.0545 0.1262
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0142 0.1597 0.4074
Toxoplasma gondii ABC1 family protein 0.0043 0.0416 0.1254
Loa Loa (eye worm) hypothetical protein 0.0043 0.0416 0.0963
Echinococcus granulosus Dipeptidyl peptidase 9 0.0142 0.1597 0.37
Loa Loa (eye worm) transcription factor SMAD2 0.0107 0.1172 0.2715
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0416 0.0416
Schistosoma mansoni hypothetical protein 0.0014 0.0064 0.0148
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0178 0.2023 0.4687
Loa Loa (eye worm) hypothetical protein 0.0043 0.0416 0.0963
Loa Loa (eye worm) beta-lactamase 0.0043 0.0416 0.0963
Plasmodium falciparum peptidase, putative 0.0054 0.0545 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0054 0.0545 1
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0545 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0045 0.0428 0.0992
Trypanosoma cruzi oligopeptidase b 0.013 0.1451 0.357
Loa Loa (eye worm) prolyl oligopeptidase 0.0369 0.4317 1
Schistosoma mansoni hypothetical protein 0.0014 0.0064 0.0148
Brugia malayi beta-lactamase 0.0043 0.0416 0.0963
Loa Loa (eye worm) hypothetical protein 0.0043 0.0416 0.0963
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0369 0.4317 1
Echinococcus granulosus GPCR family 2 0.0014 0.0064 0.0148
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0286 0.3316 0.7681
Schistosoma mansoni hypothetical protein 0.0014 0.0064 0.0148
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0369 0.4317 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.013 0.1451 0.357
Brugia malayi prolyl oligopeptidase family protein 0.0054 0.0545 0.1262
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0416 0.0963
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.013 0.1451 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0142 0.1597 0.37
Brugia malayi prolyl oligopeptidase family protein 0.0054 0.0545 0.1262
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0014 0.0064 0.0148
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.109 1
Leishmania major oligopeptidase b 0.013 0.1451 0.357
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0416 0.0963
Onchocerca volvulus 0.0043 0.0416 0.0963

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 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) 7.3753 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) 15.8489 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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