Detailed information for compound 1419992

Basic information

Technical information
  • TDR Targets ID: 1419992
  • Name: ethyl 2-(pyridine-4-carbonylamino)-4-thiophen -2-ylthiophene-3-carboxylate
  • MW: 358.435 | Formula: C17H14N2O3S2
  • H donors: 1 H acceptors: 3 LogP: 3.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(scc1c1cccs1)NC(=O)c1ccncc1
  • InChi: 1S/C17H14N2O3S2/c1-2-22-17(21)14-12(13-4-3-9-23-13)10-24-16(14)19-15(20)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,19,20)
  • InChiKey: CAJVGEKDPVOQGR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 2-(pyridine-4-carbonylamino)-4-(2-thienyl)thiophene-3-carboxylate
  • 2-[[oxo-(4-pyridyl)methyl]amino]-4-(2-thienyl)-3-thiophenecarboxylic acid ethyl ester
  • 2-(pyridine-4-carbonylamino)-4-(2-thienyl)thiophene-3-carboxylic acid ethyl ester
  • ethyl 2-(pyridin-4-ylcarbonylamino)-4-thiophen-2-yl-thiophene-3-carboxylate
  • MLS000036973
  • SMR000035878
  • STK067256
  • Oprea1_769928
  • ZINC02250896
  • BAS 06105686

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) transcription factor SMAD2 0.0248 0.4171 0.4171
Brugia malayi hypothetical protein 0.0197 0.3187 0.3187
Mycobacterium ulcerans putative regulatory protein 0.0043 0.0243 0.5
Schistosoma mansoni hypothetical protein 0.0378 0.6649 0.7918
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0175 0.276 0.3287
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0031 0 0.5
Echinococcus granulosus single minded 2 0.0043 0.0243 0.0289
Loa Loa (eye worm) MH2 domain-containing protein 0.0248 0.4171 0.4171
Brugia malayi RNA recognition motif domain containing protein 0.0469 0.8397 0.8397
Schistosoma mansoni hypothetical protein 0.0175 0.276 0.3287
Brugia malayi hypoxia-induced factor 1 0.0182 0.2894 0.2894
Brugia malayi TAR-binding protein 0.0469 0.8397 0.8397
Brugia malayi Latrophilin receptor protein 2 0.0175 0.276 0.276
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0031 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0469 0.8397 1
Loa Loa (eye worm) hypothetical protein 0.0378 0.6649 0.6649
Schistosoma mansoni tar DNA-binding protein 0.0469 0.8397 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0553 1 1
Echinococcus granulosus tar DNA binding protein 0.0469 0.8397 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0553 1 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3187 0.3187
Echinococcus granulosus GPCR family 2 0.0175 0.276 0.3287
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.2894 0.2894
Loa Loa (eye worm) latrophilin receptor protein 2 0.0175 0.276 0.276
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0031 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0469 0.8397 0.8397
Schistosoma mansoni hypothetical protein 0.0175 0.276 0.3287
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0031 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0469 0.8397 1
Brugia malayi PAS domain containing protein 0.0059 0.0535 0.0535
Onchocerca volvulus 0.0043 0.0243 0.5
Brugia malayi RNA binding protein 0.0469 0.8397 0.8397
Brugia malayi bHLH-PAS transcription factor 0.0043 0.0243 0.0243
Schistosoma mansoni hypothetical protein 0.0175 0.276 0.3287
Echinococcus multilocularis transfer RNA-Lys 0.0043 0.0243 0.0289
Schistosoma mansoni single-minded 0.0059 0.0535 0.0638
Loa Loa (eye worm) hypothetical protein 0.0175 0.276 0.276
Loa Loa (eye worm) RNA binding protein 0.0469 0.8397 0.8397
Schistosoma mansoni tar DNA-binding protein 0.0469 0.8397 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0175 0.276 0.3287
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.0535 0.0638
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0175 0.276 0.276
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0175 0.276 0.3287
Loa Loa (eye worm) TAR-binding protein 0.0469 0.8397 0.8397
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0553 1 1
Brugia malayi MH2 domain containing protein 0.0248 0.4171 0.4171
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0175 0.276 0.3287
Schistosoma mansoni hypothetical protein 0.0175 0.276 0.3287
Schistosoma mansoni tar DNA-binding protein 0.0469 0.8397 1
Brugia malayi latrophilin 2 splice variant baaae 0.0378 0.6649 0.6649
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0469 0.8397 1
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0175 0.276 0.3287
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4147 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) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.