Detailed information for compound 1380228

Basic information

Technical information
  • TDR Targets ID: 1380228
  • Name: N-(4-methoxyphenyl)-2-oxo-1-propylpyridine-3- carboxamide
  • MW: 286.326 | Formula: C16H18N2O3
  • H donors: 1 H acceptors: 2 LogP: 2.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1cccc(c1=O)C(=O)Nc1ccc(cc1)OC
  • InChi: 1S/C16H18N2O3/c1-3-10-18-11-4-5-14(16(18)20)15(19)17-12-6-8-13(21-2)9-7-12/h4-9,11H,3,10H2,1-2H3,(H,17,19)
  • InChiKey: WEJIFRGMEWSYKM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4-methoxyphenyl)-2-oxo-1-propyl-pyridine-3-carboxamide
  • N-(4-methoxyphenyl)-2-oxo-1-propyl-3-pyridinecarboxamide
  • 2-keto-N-(4-methoxyphenyl)-1-propyl-nicotinamide
  • 8F-352S
  • Oprea1_580129
  • ZINC01400225

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2564 0.4928 0.4928
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0083 0.0095 0.0095
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0033 0.0015
Schistosoma mansoni hypothetical protein 0.0049 0.0029 0.0011
Loa Loa (eye worm) integrin beta-2 0.0226 0.0373 0.0373
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.5167 1 1
Echinococcus granulosus carbonic anhydrase 0.2564 0.4928 0.4919
Toxoplasma gondii hypothetical protein 0.2564 0.4928 0.5
Echinococcus multilocularis carbonic anhydrase 0.2564 0.4928 0.4919
Echinococcus multilocularis carbonic anhydrase II 0.5167 1 1
Brugia malayi Integrin beta pat-3 precursor 0.0226 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0057 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.2564 0.4928 0.4928
Schistosoma mansoni integrin beta subunit 0.0133 0.0192 0.0174
Leishmania major carbonic anhydrase-like protein 0.5167 1 1
Entamoeba histolytica carbonic anhydrase, putative 0.3619 0.6984 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2564 0.4928 0.4928
Trichomonas vaginalis conserved hypothetical protein 0.3498 0.6748 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.5167 1 1
Echinococcus multilocularis protein dispatched 1 0.0058 0.0047 0.0029
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0165 0.0147
Trypanosoma brucei carbonic anhydrase-like protein 0.5167 1 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.5167 1 1
Brugia malayi CHE-14 protein 0.0051 0.0033 0.0033
Echinococcus multilocularis carbonic anhydrase 0.2564 0.4928 0.4919
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0165 0.0211
Loa Loa (eye worm) hypothetical protein 0.0051 0.0033 0.0033
Echinococcus multilocularis integrin beta 2 0.0167 0.0259 0.0241
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2564 0.4928 0.4928
Echinococcus granulosus carbonic anhydrase II 0.5167 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0168 0.0151
Trichomonas vaginalis conserved hypothetical protein 0.3498 0.6748 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0165 0.0165
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2564 0.4928 0.4928
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.5167 1 0.5
Loa Loa (eye worm) hypothetical protein 0.3235 0.6235 0.6235
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.2306 0.4425 1
Schistosoma mansoni patched 1 0.0051 0.0033 0.0015
Schistosoma mansoni carbonic anhydrase 0.2564 0.4928 0.4919
Echinococcus granulosus integrin beta 2 0.0167 0.0259 0.0241
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.5167 1 1
Schistosoma mansoni hypothetical protein 0.2564 0.4928 0.4919
Echinococcus granulosus expressed conserved protein 0.0112 0.0151 0.0133
Schistosoma mansoni carbonic anhydrase-related 0.2564 0.4928 0.4919
Brugia malayi hypothetical protein 0.0043 0.0018 0.0018
Echinococcus multilocularis carbonic anhydrase 0.2564 0.4928 0.4919
Brugia malayi Calcitonin receptor-like protein seb-1 0.0393 0.0699 0.0699
Schistosoma mansoni carbonic anhydrase-related 0.2564 0.4928 0.4919
Echinococcus granulosus carbonic anhydrase 0.2564 0.4928 0.4919
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0165 0.0147
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0033 0.0015
Schistosoma mansoni hypothetical protein 0.0057 0.0044 0.0026
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.0264 0.0247
Schistosoma mansoni carbonic anhydrase-related 0.2564 0.4928 0.4919
Echinococcus multilocularis protein patched 0.0051 0.0033 0.0015
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.0264 0.0247
Echinococcus granulosus carbonic anhydrase 0.2564 0.4928 0.4919
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.5167 1 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0033 0.0015
Schistosoma mansoni carbonic anhydrase 0.3619 0.6984 0.6979
Echinococcus multilocularis expressed conserved protein 0.0112 0.0151 0.0133
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.2184 0.4189 0.8779
Brugia malayi latrophilin 2 splice variant baaae 0.0057 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0062 0.0055 0.0055
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.5167 1 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.3619 0.6984 0.5
Loa Loa (eye worm) hypothetical protein 0.2564 0.4928 0.4928
Loa Loa (eye worm) hypothetical protein 0.0083 0.0095 0.0095
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0033 0.0033
Schistosoma mansoni hypothetical protein 0.0049 0.0029 0.0011
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2564 0.4928 0.4928
Mycobacterium ulcerans carbonic anhydrase 0.3619 0.6984 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2564 0.4928 0.4928
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0393 0.0699 0.0699
Schistosoma mansoni hypothetical protein 0.0049 0.0029 0.0011
Schistosoma mansoni hypothetical protein 0.0049 0.0029 0.0011
Loa Loa (eye worm) hypothetical protein 0.0119 0.0165 0.0165
Plasmodium falciparum carbonic anhydrase 0.2564 0.4928 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4716 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 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) 11.2202 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 25.929 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

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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