Detailed information for compound 1348206

Basic information

Technical information
  • TDR Targets ID: 1348206
  • Name: ethyl 6-amino-5-cyano-2-ethyl-4-thiophen-3-yl -4H-pyran-3-carboxylate
  • MW: 304.364 | Formula: C15H16N2O3S
  • H donors: 1 H acceptors: 2 LogP: 2.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(CC)OC(=C(C1c1cscc1)C#N)N
  • InChi: 1S/C15H16N2O3S/c1-3-11-13(15(18)19-4-2)12(9-5-6-21-8-9)10(7-16)14(17)20-11/h5-6,8,12H,3-4,17H2,1-2H3
  • InChiKey: JCAVTXHQMGZXCV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 6-amino-5-cyano-2-ethyl-4-(3-thienyl)-4H-pyran-3-carboxylate
  • 6-amino-5-cyano-2-ethyl-4-(3-thienyl)-4H-pyran-3-carboxylic acid ethyl ester
  • MLS000392044
  • SMR000102564
  • AG-690/11766963

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens arachidonate 12-lipoxygenase Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
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
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
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
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 12-lipoxygenase 663 aa 662 aa 22.8 %
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
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1687 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1687 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0659 0.3714 0.3714
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.0742 0.0742
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0024 0.0019
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0069 0.0069
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0024 0.0007
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0659 0.3714 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1432 0.3829
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.1916 0.1916
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0659 0.3714 1
Schistosoma mansoni hypothetical protein 0.0058 0.0043 0.0026
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0659 0.3714 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0024 0.0007
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0742 0.0742
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1687 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0024 0.0007
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.1916 0.1916
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.1916 0.1916
Brugia malayi Zinc finger, C2H2 type family protein 0.0659 0.3714 0.3703
Leishmania major dihydroorotate dehydrogenase 0.1687 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0659 0.3714 0.5
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.1916 0.1903
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0043 0.0026
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1687 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.0017 0.0017
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0659 0.3714 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0024 0.0019
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0659 0.3714 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.1432 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0742 0.0726
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1687 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.0017 0.0017
Echinococcus granulosus geminin 0.0205 0.0938 0.249
Brugia malayi hypothetical protein 0.0286 0.1432 0.1418
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1687 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0659 0.3714 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0024 0.0051
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0024 0.0007
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1687 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0659 0.3714 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1687 1 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1687 1 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1687 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0024 0.0019
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1687 1 1
Echinococcus multilocularis geminin 0.0205 0.0938 0.249
Schistosoma mansoni survival motor neuron protein 0.0058 0.0043 0.0026
Schistosoma mansoni lipoxygenase 0.0067 0.0094 0.0077
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0659 0.3714 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.0094 0.0208
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0659 0.3714 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.1687 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0659 0.3714 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1432 0.3829
Schistosoma mansoni hypothetical protein 0.0205 0.0938 0.0922
Schistosoma mansoni hypothetical protein 0.0205 0.0938 0.0922
Plasmodium falciparum dihydroorotate dehydrogenase 0.1687 1 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.0094 0.0208
Onchocerca volvulus 0.0058 0.0043 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0024 0.0019

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0891 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.2593 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) 5.0119 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
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 13.1154 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: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 56.2341 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
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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