Detailed information for compound 1469756

Basic information

Technical information
  • TDR Targets ID: 1469756
  • Name: N-ethyl-2-(2-methoxyphenyl)-N-(5-pyridin-4-yl -1,3,4-thiadiazol-2-yl)acetamide
  • MW: 354.426 | Formula: C18H18N4O2S
  • H donors: 0 H acceptors: 4 LogP: 2.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)Cc1ccccc1OC)c1nnc(s1)c1ccncc1
  • InChi: 1S/C18H18N4O2S/c1-3-22(16(23)12-14-6-4-5-7-15(14)24-2)18-21-20-17(25-18)13-8-10-19-11-9-13/h4-11H,3,12H2,1-2H3
  • InChiKey: QFXPNIZPSKLIEH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-ethyl-2-(2-methoxyphenyl)-N-[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]acetamide
  • N-ethyl-2-(2-methoxyphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide
  • SMR000173198
  • ASN 05671735
  • ZINC01356689
  • MLS000568308
  • N-Ethyl-2-(2-methoxy-phenyl)-N-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.0643 0.0643
Schistosoma mansoni sex comb on midleg homolog 0.0112 0.025 0.0864
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0112 0.025 0.0864
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0442 0.178 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0128 0.0322 0.0471
Schistosoma mansoni alpha-glucosidase 0.0169 0.0516 0.1783
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0112 0.025 0.9696
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0128 0.0322 0.3075
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.0643 0.2568
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0273 0.0995 0.0995
Onchocerca volvulus 0.0112 0.025 0.9696
Schistosoma mansoni alpha-glucosidase 0.0169 0.0516 0.1783
Loa Loa (eye worm) MBCTL1 0.0128 0.0322 0.0322
Loa Loa (eye worm) mbt repeat family protein 0.0112 0.025 0.025
Loa Loa (eye worm) hypothetical protein 0.2213 1 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.025 0.025
Schistosoma mansoni myelin transcription factor 1 myt1 0.0128 0.0322 0.1113
Onchocerca volvulus 0.0114 0.0258 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0128 0.0322 0.0471
Echinococcus multilocularis histone acetyltransferase MYST2 0.0128 0.0322 0.0471
Schistosoma mansoni sex comb on midleg homolog 0.0112 0.025 0.0864
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.2213 1 1
Brugia malayi mbt repeat family protein 0.0112 0.025 0.2335
Schistosoma mansoni hypothetical protein 0.0681 0.2892 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0128 0.0322 0.0471
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.0023 0.0023
Brugia malayi follicle stimulating hormone receptor 0.0273 0.0995 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.0322 0.0322
Echinococcus multilocularis tumor protein p63 0.0398 0.1576 0.8669
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0643 0.2568
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0643 0.2568
Brugia malayi mbt repeat family protein 0.0112 0.025 0.2335
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.0643 0.6374
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0442 0.178 1
Toxoplasma gondii hypothetical protein 0.2213 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2213 1 1
Echinococcus granulosus tumor protein p63 0.0398 0.1576 0.8669

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.223872114 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.891250938 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 5.011872336 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 0.1778 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 0.1778 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] 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) 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) 22.3872 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) 112.2018 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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