Detailed information for compound 1432407

Basic information

Technical information
  • TDR Targets ID: 1432407
  • Name: [[amino-(3-methylphenyl)methylidene]amino] 3, 5-dimethoxybenzoate
  • MW: 314.336 | Formula: C17H18N2O4
  • H donors: 1 H acceptors: 1 LogP: 3.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)cc(c1)C(=O)O/N=C(/c1cccc(c1)C)\N
  • InChi: 1S/C17H18N2O4/c1-11-5-4-6-12(7-11)16(18)19-23-17(20)13-8-14(21-2)10-15(9-13)22-3/h4-10H,1-3H3,(H2,18,19)
  • InChiKey: DGXINPJSMQYSBL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [[amino-(3-methylphenyl)methylene]amino] 3,5-dimethoxybenzoate
  • 3,5-dimethoxybenzoic acid [[amino-(3-methylphenyl)methylene]amino] ester
  • STOCK3S-01830

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 synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative 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
Brugia malayi Niemann-Pick C1 protein precursor 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 granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
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
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative 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 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
Schistosoma mansoni niemann-pick C1 (NPC1) 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
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
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.401 0.401
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.2289 0.2289
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0236 0.6255 0.6255
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.2351 0.2582
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.2289 0.5
Loa Loa (eye worm) glutamate receptor 0.0282 0.78 0.78
Loa Loa (eye worm) glutamate receptor 0.0111 0.2025 0.2025
Echinococcus multilocularis protein dispatched 1 0.0058 0.0243 0.0243
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0072 0.072 0.072
Loa Loa (eye worm) hypothetical protein 0.0348 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.072 0.072
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0321 0.9105 1
Brugia malayi metabotropic glutamate receptor type 2 0.0138 0.292 0.3743
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0256 0.6905 0.8852
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0348 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.2289 0.2289
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.401 0.401
Brugia malayi Metabotropic glutamate receptor precursor. 0.0282 0.78 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.2289 0.2289
Brugia malayi Receptor family ligand binding region containing protein 0.0072 0.072 0.0923
Echinococcus granulosus metabotropic glutamate receptor 2 0.0236 0.6255 0.6255
Echinococcus multilocularis expressed conserved protein 0.0112 0.2046 0.2046
Loa Loa (eye worm) hypothetical protein 0.0062 0.0387 0.0387
Schistosoma mansoni metabotropic glutamate receptor 0.0236 0.6255 0.687
Schistosoma mansoni metabotropic glutamate receptor 0.0138 0.292 0.3207
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0072 0.072 0.072
Trichomonas vaginalis conserved hypothetical protein 0.0051 0 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.2289 0.2935
Echinococcus granulosus expressed conserved protein 0.0112 0.2046 0.2046

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.5283 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Secondary FLuc Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) 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) = 12.5893 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 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) 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 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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