Detailed information for compound 1458879

Basic information

Technical information
  • TDR Targets ID: 1458879
  • Name: 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N, N-diethyl-3-methyl-1-benzofuran-5-sulfonamide
  • MW: 426.529 | Formula: C23H26N2O4S
  • H donors: 0 H acceptors: 3 LogP: 3.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1ccc2c(c1)c(C)c(o2)C(=O)N1CCc2c(C1)cccc2)CC
  • InChi: 1S/C23H26N2O4S/c1-4-25(5-2)30(27,28)19-10-11-21-20(14-19)16(3)22(29-21)23(26)24-13-12-17-8-6-7-9-18(17)15-24/h6-11,14H,4-5,12-13,15H2,1-3H3
  • InChiKey: JQYDUHQKQPWPQI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-diethyl-3-methyl-benzofuran-5-sulfonamide
  • 2-(3,4-dihydro-1H-isoquinolin-2-yl-oxomethyl)-N,N-diethyl-3-methyl-5-benzofuransulfonamide
  • 2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-N,N-diethyl-3-methyl-1-benzofuran-5-sulfonamide
  • SMR000207764
  • EU-0055894
  • 2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N,N-diethyl-3-methyl-1-benzofuran-5-sulfonamide
  • MLS000585984

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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) hypothetical protein 0.0042 0.3682 0.3454
Echinococcus multilocularis plexin a4 0.0085 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0017 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.637 0.6239
Echinococcus multilocularis semaphorin 5B 0.003 0.1954 0.1664
Echinococcus granulosus semaphorin 1A 0.003 0.1954 0.1664
Entamoeba histolytica tyrosin kinase, putative 0.0017 0 0.5
Brugia malayi Sema domain containing protein 0.003 0.1954 0.1664
Brugia malayi hypothetical protein 0.003 0.1954 0.1664
Loa Loa (eye worm) hypothetical protein 0.006 0.637 0.6239
Schistosoma mansoni plexin 0.0042 0.3682 0.4314
Loa Loa (eye worm) hypothetical protein 0.0072 0.8075 0.8006
Brugia malayi hypothetical protein 0.003 0.1954 0.1664
Schistosoma mansoni semaphorin 5-related 0.003 0.1954 0.2078
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.637 0.6239
Echinococcus multilocularis hypothetical protein 0.003 0.1954 0.1664
Loa Loa (eye worm) plexin A 0.0085 1 1
Echinococcus granulosus plexin a4 0.0085 1 1
Loa Loa (eye worm) sema domain-containing protein 0.003 0.1954 0.1664
Loa Loa (eye worm) hypothetical protein 0.003 0.1954 0.1664
Loa Loa (eye worm) sema domain-containing protein 0.003 0.1954 0.1664
Brugia malayi Plexin repeat family protein 0.0072 0.8075 0.8006
Loa Loa (eye worm) hypothetical protein 0.003 0.1954 0.1664
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3583 0.3351
Loa Loa (eye worm) hypothetical protein 0.003 0.1954 0.1664
Onchocerca volvulus 0.0072 0.8075 1
Echinococcus granulosus semaphorin 5B 0.003 0.1954 0.1664
Schistosoma mansoni hypothetical protein 0.003 0.1954 0.2078
Schistosoma mansoni hypothetical protein 0.0041 0.3583 0.4186
Schistosoma mansoni plexin 0.0072 0.8075 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.3583 0.3351
Loa Loa (eye worm) hypothetical protein 0.003 0.1954 0.1664
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.637 0.6239
Loa Loa (eye worm) hypothetical protein 0.003 0.1954 0.1664
Schistosoma mansoni hypothetical protein 0.0042 0.3682 0.4314
Schistosoma mansoni hypothetical protein 0.003 0.1954 0.2078
Loa Loa (eye worm) hypothetical protein 0.003 0.1954 0.1664
Brugia malayi Sema domain containing protein 0.003 0.1954 0.1664

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) 10.4179 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) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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) = 28.1838 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) 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] 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) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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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