Detailed information for compound 843669

Basic information

Technical information
  • TDR Targets ID: 843669
  • Name: N-(furan-2-ylmethyl)-N-(3-methylbutyl)-4H-thi eno[4,5-c]chromene-2-carboxamide
  • MW: 381.488 | Formula: C22H23NO3S
  • H donors: 0 H acceptors: 1 LogP: 4.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCN(C(=O)c1cc2c(s1)c1ccccc1OC2)Cc1ccco1)C
  • InChi: 1S/C22H23NO3S/c1-15(2)9-10-23(13-17-6-5-11-25-17)22(24)20-12-16-14-26-19-8-4-3-7-18(19)21(16)27-20/h3-8,11-12,15H,9-10,13-14H2,1-2H3
  • InChiKey: HBYPYMGBPNDELT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-furylmethyl)-N-isopentyl-4H-thieno[4,5-c]chromene-2-carboxamide
  • N-(2-furylmethyl)-N-isoamyl-4H-thieno[4,5-c]chromene-2-carboxamide
  • C712-1354
  • NCGC00112251-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Trypanosoma brucei fatty acid desaturase, putative 0.0449 0.3987 1
Echinococcus granulosus tumor protein p63 0.0408 0.3579 1
Onchocerca volvulus 0.0449 0.3987 1
Leishmania major fatty-acid desaturase, putative 0.0449 0.3987 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0143 0.0406
Brugia malayi Fatty acid desaturase family protein 0.0047 0.0013 0.0038
Loa Loa (eye worm) FAT-3 protein 0.0047 0.0013 0.0038
Trypanosoma cruzi fatty acid desaturase, putative 0.0402 0.3522 0.883
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2292 1
Brugia malayi acyl-CoA desaturase 0.0402 0.3522 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0047 0.0013 0.0037
Trypanosoma cruzi fatty acid desaturase, putative 0.0402 0.3522 0.883
Loa Loa (eye worm) hypothetical protein 0.0047 0.0013 0.0038
Loa Loa (eye worm) hypothetical protein 0.006 0.0138 0.0393
Onchocerca volvulus 0.0449 0.3987 1
Loa Loa (eye worm) fatty acid desaturase 0.0047 0.0013 0.0038
Schistosoma mansoni fatty acid desaturase 0.0047 0.0013 0.0013
Brugia malayi Delta5 fatty acid desaturase 0.0047 0.0013 0.0038
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0047 0.0013 0.5
Leishmania major stearic acid desaturase, putative 0.0449 0.3987 1
Mycobacterium ulcerans hypothetical protein 0.0047 0.0013 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0143 0.0406
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0047 0.0013 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0047 0.0013 0.0037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0143 0.0406
Loa Loa (eye worm) fatty acid desaturase 0.0047 0.0013 0.0038
Trypanosoma cruzi fatty acid desaturase, putative 0.0449 0.3987 1
Brugia malayi Fatty acid desaturase family protein 0.0047 0.0013 0.0038
Onchocerca volvulus 0.0047 0.0013 0.0033
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0138 0.0138
Echinococcus granulosus Fatty acid desaturase type 1 0.0047 0.0013 0.0037
Onchocerca volvulus 0.006 0.0138 0.0347
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0047 0.0013 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.0402 0.3522 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0047 0.0013 0.0037
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0047 0.0013 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0402 0.3522 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0143 0.0406
Mycobacterium ulcerans hypothetical protein 0.0047 0.0013 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.3579 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0047 0.0013 0.5
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0047 0.0013 0.0037
Mycobacterium ulcerans electron transfer protein FdxB 0.0047 0.0013 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.0402 0.3522 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) 22.3872 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 44.6684 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
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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