Detailed information for compound 1267679

Basic information

Technical information
  • TDR Targets ID: 1267679
  • Name: ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-y l]-2-oxoethyl]thieno[2,3-d]pyrrole-5-carboxyl ate
  • MW: 415.463 | Formula: C20H21N3O5S
  • H donors: 0 H acceptors: 3 LogP: 2.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc2c(n1CC(=O)N1CCN(CC1)C(=O)c1ccco1)ccs2
  • InChi: 1S/C20H21N3O5S/c1-2-27-20(26)15-12-17-14(5-11-29-17)23(15)13-18(24)21-6-8-22(9-7-21)19(25)16-4-3-10-28-16/h3-5,10-12H,2,6-9,13H2,1H3
  • InChiKey: XGRVUOUXTAKBDC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl]thieno[2,3-d]pyrrole-5-carboxylate
  • 4-[2-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-oxoethyl]-5-thieno[2,3-d]pyrrolecarboxylic acid ethyl ester
  • 4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-keto-ethyl]thieno[2,3-d]pyrrole-5-carboxylic acid ethyl ester
  • ethyl 4-[2-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-oxo-ethyl]thieno[2,3-d]pyrrole-5-carboxylate
  • 4-{2-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-oxo-ethyl}-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
  • MLS000030012
  • SMR000008302
  • ZINC01338132
  • ASN 08223648

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0467 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.029 0.6216
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0467 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0338 0.7239
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0074 0.0675 0.1977
Schistosoma mansoni hypothetical protein 0.0022 0.0106 0.2277
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0104 0.1006 0.5
Schistosoma mansoni DNA polymerase I 0.003 0.0193 0.4135
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0467 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0262 0.4759
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0338 0.7239
Brugia malayi DNA polymerase I family protein 0.003 0.0193 0.0267
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.029 0.6216
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0338 0.0594
Loa Loa (eye worm) hypothetical protein 0.0034 0.0233 0.5003
Schistosoma mansoni hypothetical protein 0.0022 0.0106 0.2277
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0104 0.1006 0.2604
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0338 1
Brugia malayi beta-lactamase 0.0043 0.0338 0.0467
Loa Loa (eye worm) beta-lactamase 0.0043 0.0338 0.7239
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0074 0.0675 0.1977
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0338 0.0594
Toxoplasma gondii ABC1 family protein 0.0043 0.0338 0.0594
Onchocerca volvulus 0.0043 0.0338 0.0338
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0467 1
Mycobacterium ulcerans DNA polymerase I 0.0104 0.1006 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0338 0.0467
Chlamydia trachomatis DNA polymerase I 0.0104 0.1006 0.5
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0074 0.0675 0.1977
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.029 0.6216
Leishmania major telomerase reverse transcriptase, putative 0.0253 0.2631 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0467 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.029 0.0401
Treponema pallidum DNA polymerase I (polA) 0.0104 0.1006 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0467 0.0645
Loa Loa (eye worm) hypothetical protein 0.0043 0.0338 0.7239
Trichomonas vaginalis esterase, putative 0.0043 0.0338 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0338 0.0594
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0338 0.0594
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0338 0.7239
Loa Loa (eye worm) hypothetical protein 0.0043 0.0338 0.7239
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0338 0.7239
Loa Loa (eye worm) hypothetical protein 0.0043 0.0338 0.7239
Echinococcus multilocularis twinkle protein, mitochondrial 0.0022 0.0106 0.2277
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0338 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0074 0.0675 0.1977
Brugia malayi beta-lactamase family protein 0.0043 0.0338 0.0467
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0104 0.1006 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2905 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0074 0.0675 0.1977
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0253 0.2631 1
Loa Loa (eye worm) twinkle helicase 0.0022 0.0106 0.2277
Brugia malayi Telomerase reverse transcriptase 0.0673 0.7231 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0193 0.4135
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0329 0.706
Toxoplasma gondii RNA-directed DNA polymerase 0.0253 0.2631 1
Giardia lamblia Telomerase catalytic subunit 0.0253 0.2631 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0253 0.2631 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0253 0.2631 1
Trypanosoma brucei telomerase reverse transcriptase 0.0253 0.2631 1
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0074 0.0675 0.1977
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0329 0.706
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0338 1
Onchocerca volvulus 0.0043 0.0338 0.0338
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0467 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0338 0.7239
Mycobacterium tuberculosis Probable 5'-3' exonuclease 0.0074 0.0675 0.1313
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0338 1
Leishmania major hypothetical protein, conserved 0.0043 0.0338 0.0594
Loa Loa (eye worm) hypothetical protein 0.0043 0.0338 0.7239
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0262 0.4759
Onchocerca volvulus 0.0043 0.0338 0.0338
Mycobacterium ulcerans 5'-3' exonuclease 0.0074 0.0675 0.5042
Loa Loa (eye worm) hypothetical protein 0.0043 0.0338 0.7239
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.0036 0.026 0.0275
Onchocerca volvulus Twinkle protein, mitochondrial homolog 0.0022 0.0106 0.0106
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0338 0.7239
Echinococcus granulosus twinkle protein mitochondrial 0.0022 0.0106 0.2277
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0467 1
Entamoeba histolytica DNA-directed DNA polymerase, putative 0.003 0.0193 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0253 0.2631 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0338 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0467 1
Brugia malayi beta-lactamase family protein 0.0043 0.0338 0.0467

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3548 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) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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

No literature references available for this target.

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