Detailed information for compound 1074934

Basic information

Technical information
  • TDR Targets ID: 1074934
  • Name: ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)a cetyl]amino]-4,5-dimethylthiophene-3-carboxyl ate
  • MW: 355.432 | Formula: C14H17N3O4S2
  • H donors: 2 H acceptors: 3 LogP: 2.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc(c1C)C
  • InChi: 1S/C14H17N3O4S2/c1-4-21-13(20)10-6(2)7(3)22-12(10)16-9(18)5-8-11(19)17-14(15)23-8/h8H,4-5H2,1-3H3,(H,16,18)(H2,15,17,19)
  • InChiKey: BDVUQICGEYYKJS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[2-(2-amino-4-oxo-thiazol-5-yl)acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylate
  • 2-[[2-(2-amino-4-oxo-5-thiazolyl)-1-oxoethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester
  • 2-[[2-(2-amino-4-keto-thiazol-5-yl)acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
  • ethyl 2-[2-(2-amino-4-oxo-1,3-thiazol-5-yl)ethanoylamino]-4,5-dimethyl-thiophene-3-carboxylate
  • EU-0046076
  • BIM-0038784.P001
  • MLS000688637
  • SMR000284523
  • CBMicro_038927
  • BAS 03571475

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor; Grin1/Grin2c Starlite/ChEMBL References
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Rattus norvegicus Ionotropic glutamate receptor NMDA 1/2D References
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster NMDA receptor 2 Glutamate NMDA receptor; Grin1/Grin2c   938 aa 878 aa 27.4 %
Drosophila melanogaster Glutamate receptor IA Glutamate NMDA receptor; Grin1/Grin2c   938 aa 979 aa 23.7 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate NMDA receptor; Grin1/Grin2c   938 aa 822 aa 23.2 %
Schistosoma mansoni glutamate receptor NMDA Glutamate NMDA receptor; Grin1/Grin2c   938 aa 933 aa 39.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dna polymerase eta 0.0023 0.0604 0.0604
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0604 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0604 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0052 0.6099 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0604 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0031 0.2 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0052 0.6099 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0052 0.6099 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0604 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0052 0.6099 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0604 1
Echinococcus multilocularis glutamate receptor 2 0.0031 0.2 0.2
Leishmania major DNA polymerase eta, putative 0.0023 0.0604 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0031 0.2 0.2
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0604 0.3021
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0604 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0604 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0604 0.3021
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0604 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0604 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0031 0.2 0.2
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0031 0.2 0.2
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0604 0.5
Echinococcus granulosus glutamate receptor 2 0.0031 0.2 0.2
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0604 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0604 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0604 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.0604 0.0604
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0031 0.2 0.2
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0604 0.5
Trypanosoma brucei unspecified product 0.0023 0.0604 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0604 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0031 0.2 0.2
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0604 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.0604 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0604 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0031 0.2 0.2
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0604 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0604 0.0604
Leishmania major DNA polymerase kappa, putative 0.0023 0.0604 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0604 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 0.0604 0.3021
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0604 0.0604
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0052 0.6099 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0604 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0031 0.2 0.2
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0604 1
Echinococcus multilocularis dna polymerase eta 0.0023 0.0604 0.0604
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0604 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0031 0.2 0.2
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0604 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0604 0.0604
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0604 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0604 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0604 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0604 0.5
Chlamydia trachomatis glutamine binding protein 0.0052 0.6099 0.5

Activities

Activity type Activity value Assay description Source Reference
FC (binding) = 2.3 Inhibition of human SFRP1 transfected in human U20S cells at 15 uM by TCF-luciferase reporter gene assay relative to control ChEMBL. 19819694
IC50 (binding) = 8.1 uM Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method ChEMBL. 26525866
IC50 (binding) = 13 uM Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method ChEMBL. 26525866
IC50 (binding) = 30.2 uM Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method ChEMBL. 26525866
Inhibition (binding) < 25 % Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current at 30 uM by voltage clamp recording method ChEMBL. 26525866
Inhibition (binding) = 77 % Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current at saturating compound level by voltage clamp recording method ChEMBL. 26525866
Inhibition (binding) = 80 % Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current at saturating compound level by voltage clamp recording method ChEMBL. 26525866
Inhibition (binding) = 81 % Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current at saturating compound level by voltage clamp recording method ChEMBL. 26525866
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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

1 literature reference was collected for this gene.

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