Detailed information for compound 1292726

Basic information

Technical information
  • TDR Targets ID: 1292726
  • Name: 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2, 4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylace tamide
  • MW: 480.581 | Formula: C28H24N4O2S
  • H donors: 1 H acceptors: 3 LogP: 5.95 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc2c1cccc2)CSc1nnc(n1c1ccccc1)COc1ccc(cc1)C
  • InChi: 1S/C28H24N4O2S/c1-20-14-16-23(17-15-20)34-18-26-30-31-28(32(26)22-10-3-2-4-11-22)35-19-27(33)29-25-13-7-9-21-8-5-6-12-24(21)25/h2-17H,18-19H2,1H3,(H,29,33)
  • InChiKey: CJBSCSJZPDGWKK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthyl)acetamide
  • 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]-N-(1-naphthyl)acetamide
  • 2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-yl-ethanamide
  • MLS000121011
  • ST5257751
  • N-Naphthalen-1-yl-2-(4-phenyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
  • SMR000118415
  • BAS 01918320

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 geminin, DNA replication inhibitor 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
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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0262 0.63 0.63
Schistosoma mansoni tar DNA-binding protein 0.0261 0.6274 1
Echinococcus multilocularis tar DNA binding protein 0.0261 0.6274 1
Echinococcus multilocularis geminin 0.0205 0.4654 0.7418
Brugia malayi Calcitonin receptor-like protein seb-1 0.0262 0.63 0.63
Brugia malayi latrophilin 2 splice variant baaae 0.0179 0.3909 0.3909
Loa Loa (eye worm) hypothetical protein 0.0262 0.63 0.5826
Schistosoma mansoni hypothetical protein 0.0083 0.1136 0.181
Schistosoma mansoni hypothetical protein 0.0083 0.1136 0.181
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0261 0.6274 0.5797
Echinococcus granulosus tar DNA binding protein 0.0261 0.6274 1
Schistosoma mansoni hypothetical protein 0.0083 0.1136 0.181
Brugia malayi RNA recognition motif domain containing protein 0.0261 0.6274 0.6274
Schistosoma mansoni tar DNA-binding protein 0.0261 0.6274 1
Schistosoma mansoni hypothetical protein 0.0205 0.4654 0.7418
Loa Loa (eye worm) TAR-binding protein 0.0261 0.6274 0.5797
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0083 0.1136 0.181
Schistosoma mansoni tar DNA-binding protein 0.0261 0.6274 1
Echinococcus granulosus geminin 0.0205 0.4654 0.7418
Schistosoma mansoni hypothetical protein 0.0083 0.1136 0.181
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0083 0.1136 0.181
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0083 0.1136 0.181
Brugia malayi RNA binding protein 0.0261 0.6274 0.6274
Schistosoma mansoni hypothetical protein 0.0179 0.3909 0.6231
Brugia malayi TAR-binding protein 0.0261 0.6274 0.6274
Schistosoma mansoni tar DNA-binding protein 0.0261 0.6274 1
Echinococcus granulosus GPCR family 2 0.0083 0.1136 0.181
Loa Loa (eye worm) hypothetical protein 0.0179 0.3909 0.3129
Schistosoma mansoni tar DNA-binding protein 0.0261 0.6274 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0262 0.63 0.5826
Echinococcus multilocularis GPCR, family 2 0.0083 0.1136 0.181
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0083 0.1136 0.181
Schistosoma mansoni hypothetical protein 0.0205 0.4654 0.7418
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0083 0.1136 0.1136
Brugia malayi Latrophilin receptor protein 2 0.0083 0.1136 0.1136
Loa Loa (eye worm) RNA binding protein 0.0261 0.6274 0.5797

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 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) 16.3601 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) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] 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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