Detailed information for compound 1409748

Basic information

Technical information
  • TDR Targets ID: 1409748
  • Name: (E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-[2-(4-m ethoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
  • MW: 441.479 | Formula: C26H23N3O4
  • H donors: 1 H acceptors: 2 LogP: 3.8 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\c1cn(c2c1cccc2)CCOc1ccc(cc1)OC)/C(=O)NCc1ccco1
  • InChi: 1S/C26H23N3O4/c1-31-21-8-10-22(11-9-21)33-14-12-29-18-20(24-6-2-3-7-25(24)29)15-19(16-27)26(30)28-17-23-5-4-13-32-23/h2-11,13,15,18H,12,14,17H2,1H3,(H,28,30)/b19-15+
  • InChiKey: UASRIFHXNYNMTD-XDJHFCHBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-cyano-N-(furan-2-ylmethyl)-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
  • (E)-2-cyano-N-(2-furylmethyl)-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
  • 2-cyano-N-(2-furylmethyl)-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
  • 2-cyano-N-(2-furylmethyl)-3-[1-[2-(4-methoxyphenoxy)ethyl]-3-indolyl]prop-2-enamide
  • (E)-2-cyano-N-(2-furylmethyl)-3-[1-[2-(4-methoxyphenoxy)ethyl]-3-indolyl]prop-2-enamide
  • 2-cyano-N-(2-furylmethyl)-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]acrylamide
  • (E)-2-cyano-N-(2-furylmethyl)-3-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]acrylamide
  • BAS 02102903
  • 2-Cyano-N-furan-2-ylmethyl-3-{1-[2-(4-methoxy-phenoxy)-ethyl]-1H-indol-3-yl}-acrylamide
  • MLS000569124
  • SMR000177358

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0216 0.6316 0.6004
Echinococcus granulosus geminin 0.0205 0.5945 0.5945
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4008 0.4008
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1318 0.1318
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0115 0.3074 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0782 0.0782
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0331 1 1
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.0115 0.3074 0.2486
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1318 0.1318
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0331 1 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0331 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0708 0.0708
Entamoeba histolytica hypothetical protein 0.0115 0.3074 0.2486
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0331 1 1
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0115 0.3074 0.5
Loa Loa (eye worm) dUTP diphosphatase 0.0331 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0782 0.0782
Brugia malayi hypothetical protein 0.0043 0.0782 0.0782
Schistosoma mansoni hypothetical protein 0.0205 0.5945 0.5945
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0331 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0331 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1318 0.1318
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0331 1 0.5
Echinococcus multilocularis dUTP pyrophosphatase 0.0331 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1318 0.1318
Brugia malayi MH2 domain containing protein 0.0144 0.4008 0.4008
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0331 1 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4008 0.4008
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0782 0.0782
Entamoeba histolytica hypothetical protein 0.0331 1 1
Entamoeba histolytica hypothetical protein 0.0216 0.6316 0.6004
Schistosoma mansoni hypothetical protein 0.0043 0.0782 0.0782
Schistosoma mansoni hypothetical protein 0.0205 0.5945 0.5945
Echinococcus multilocularis geminin 0.0205 0.5945 0.5945
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.0115 0.3074 0.2486
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0708 0.0708
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0331 1 1
Entamoeba histolytica hypothetical protein 0.0331 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0331 1 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0331 1 0.5
Echinococcus granulosus dUTP pyrophosphatase 0.0331 1 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0331 1 1
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0115 0.3074 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0331 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0708 0.0708
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0115 0.3074 0.5
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0331 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 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) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.3564 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) 18.3564 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) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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) 50.1187 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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