Detailed information for compound 870322

Basic information

Technical information
  • TDR Targets ID: 870322
  • Name: (4-hexoxyphenyl) pyridine-3-carboxylate
  • MW: 299.364 | Formula: C18H21NO3
  • H donors: 0 H acceptors: 2 LogP: 4.57 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCOc1ccc(cc1)OC(=O)c1cccnc1
  • InChi: 1S/C18H21NO3/c1-2-3-4-5-13-21-16-8-10-17(11-9-16)22-18(20)15-7-6-12-19-14-15/h6-12,14H,2-5,13H2,1H3
  • InChiKey: PVTFJDBNPHDFLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-pyridinecarboxylic acid (4-hexoxyphenyl) ester
  • nicotinic acid (4-hexoxyphenyl) ester
  • MLS000518890
  • SMR000129310
  • ZINC02029359
  • EU-0034030

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens v-rel avian reticuloendotheliosis viral oncogene homolog A No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 2 (p49/p100) No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus Niemann Pick C1 protein 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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis expressed conserved protein 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
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
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
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 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
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 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Galectin carbohydrate recognition domain 0.0407 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.5784 0.5784
Echinococcus granulosus nuclear factor of activated T cells 5 0.0374 0.9102 0.9102
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0344 0.0344
Loa Loa (eye worm) hypothetical protein 0.0407 1 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0541 0.0468
Schistosoma mansoni hypothetical protein 0.0043 0.0139 0.0063
Echinococcus granulosus expressed conserved protein 0.0112 0.1992 0.1992
Loa Loa (eye worm) hypothetical protein 0.0041 0.0076 0.0076
Schistosoma mansoni hypothetical protein 0.0205 0.4516 0.4474
Loa Loa (eye worm) hypothetical protein 0.0051 0.0344 0.0344
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0344 0.0344
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.3573 0.3573
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0374 0.9102 0.9102
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0139 0.0139
Echinococcus multilocularis protein patched 0.0051 0.0344 0.0344
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0139 0.0063
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0407 1 1
Schistosoma mansoni hypothetical protein 0.0058 0.0541 0.0468
Schistosoma mansoni hypothetical protein 0.0049 0.0294 0.022
Echinococcus multilocularis Galectin, carbohydrate recognition domain 0.0407 1 1
Echinococcus granulosus geminin 0.0205 0.4516 0.4516
Brugia malayi CHE-14 protein 0.0051 0.0344 0.027
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.2188 1
Schistosoma mansoni hypothetical protein 0.0049 0.0294 0.022
Brugia malayi galectin 0.0407 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.2237 0.2178
Brugia malayi hypothetical protein 0.0286 0.6714 0.6689
Brugia malayi Galactoside-binding lectin family protein 0.0407 1 1
Brugia malayi Galactoside-binding lectin family protein 0.0407 1 1
Echinococcus multilocularis geminin 0.0205 0.4516 0.4516
Brugia malayi Galactoside-binding lectin family protein 0.0407 1 1
Brugia malayi galectin 0.0407 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.2188 0.2188
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0139 0.0139
Loa Loa (eye worm) hypothetical protein 0.0407 1 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0344 0.0344
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0594 0.0521
Brugia malayi Pre-SET motif family protein 0.0251 0.5784 0.5752
Echinococcus multilocularis expressed conserved protein 0.0112 0.1992 0.1992
Loa Loa (eye worm) hypothetical protein 0.0286 0.6714 0.6714
Schistosoma mansoni hypothetical protein 0.0049 0.0294 0.022
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.2188 0.2127
Schistosoma mansoni galectin 0.0407 1 1
Onchocerca volvulus Galectin homolog 0.0407 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.3573 0.3573
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0541 0.0468
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0594 0.0521
Brugia malayi hypothetical protein 0.0043 0.0139 0.0063
Onchocerca volvulus 0.0286 0.6731 0.6544
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0594 0.0594
Schistosoma mansoni patched 1 0.0051 0.0344 0.027
Loa Loa (eye worm) hypothetical protein 0.0062 0.0656 0.0656
Loa Loa (eye worm) hypothetical protein 0.0407 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.6714 0.6714
Schistosoma mansoni hypothetical protein 0.0205 0.4516 0.4474
Schistosoma mansoni hypothetical protein 0.0049 0.0294 0.022
Loa Loa (eye worm) galectin 0.0407 1 1
Echinococcus multilocularis protein dispatched 1 0.0058 0.054 0.054
Loa Loa (eye worm) hypothetical protein 0.0119 0.2188 0.2188
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.6714 0.6714
Loa Loa (eye worm) galectin 0.0407 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0594 0.0594
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0407 1 1
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0407 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.2188 0.2188
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0344 0.0344
Onchocerca volvulus Galectin homolog 0.0407 1 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.6727 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.189 um PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increase expression of NF-kB in Human Neuronal Cells - Dose Response. (Class of assay: confirmatory) [Related pubchem assays: 1239 ] ChEMBL. No reference
Potency (functional) 0.0522 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) 0.2593 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) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8356 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) 1.8419 uM PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators: Hit Validation Using Renilla Luciferase Read-Out for Rab9. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8419 uM PubChem BioAssay. qHTS Assay for NPC1 Promoter Activators: Hit Validation Using Renila Luciferase Read-Out for Rab9. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8419 uM PubChem BioAssay. qHTS Assay for NPC1 Promoter Activators: Hit Validation Using Renila Luciferase Read-Out for NPC1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0667 uM PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators: Hit Validation Using Renilla Luciferase Read-Out. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1995 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 10 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) 11.2202 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) 19.8723 uM PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators: Initial hit validation from the primary screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485313, AID485315] ChEMBL. No reference
Potency (functional) 19.8723 uM PubChem BioAssay. qHTS Assay for Rab9 Promoter Activators: Hit Validation Using Firefly Luciferase Read-Out for NPC1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.8723 uM PubChem BioAssay. qHTS Assay for NPC1 Promoter Activators: Hit Validation Using Firefly Luciferase Read-Out for NPC1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.8723 uM PubChem BioAssay. qHTS Assay for NPC1 Promoter Activators: Hit Validation Using Firefly Luciferase Read-Out for Rab9. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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 Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 62.8417 uM PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators: Initial hit validation from the primary screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485297, AID485316] ChEMBL. No reference
Potency (functional) 62.8417 uM PubChem BioAssay. qHTS Assay for Rab9 Promoter Activators: Hit Validation Using Firefly Luciferase Read-Out for Rab9. (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

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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