Detailed information for compound 1324714

Basic information

Technical information
  • TDR Targets ID: 1324714
  • Name: ZINC04820474
  • MW: 329.307 | Formula: C16H15N3O5
  • H donors: 1 H acceptors: 3 LogP: 2.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(=N)NOC(=O)Cc1ccccc1[N+](=O)[O-]
  • InChi: 1S/C16H15N3O5/c1-23-13-7-4-6-12(9-13)16(17)18-24-15(20)10-11-5-2-3-8-14(11)19(21)22/h2-9H,10H2,1H3,(H2,17,18)
  • InChiKey: BBXVQKBAZTWSBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [[amino-(3-methoxyphenyl)methylidene]amino] 2-(2-nitrophenyl)acetate
  • [[amino-(3-methoxyphenyl)methylene]amino] 2-(2-nitrophenyl)acetate
  • 2-(2-nitrophenyl)acetic acid [[amino-(3-methoxyphenyl)methylene]amino] ester
  • [[amino-(3-methoxyphenyl)methylidene]amino] 2-(2-nitrophenyl)ethanoate
  • 3-methoxy-N'-{[(2-nitrophenyl)acetyl]oxy}benzenecarboximidamide
  • MLS000679915
  • SMR000296794

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cdc2-related kinase 1 0.0143 0.0416 0.1943
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0143 0.0416 0.1943
Loa Loa (eye worm) hypothetical protein 0.029 0.2098 0.2509
Loa Loa (eye worm) hypothetical protein 0.029 0.2098 0.2509
Plasmodium vivax protein kinase Crk2 0.0143 0.0416 1
Brugia malayi Protein kinase domain containing protein 0.0143 0.0416 0.1239
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0836 0.8359 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0143 0.0416 0.0416
Entamoeba histolytica cell division protein kinase 2, putative 0.0143 0.0416 0.1943
Trichomonas vaginalis CMGC family protein kinase 0.0143 0.0416 1
Plasmodium falciparum protein kinase 5 0.0143 0.0416 1
Giardia lamblia Kinase, CMGC CDK 0.0143 0.0416 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0836 0.8359 0.8359
Echinococcus granulosus cyclin dependent kinase 1 0.0143 0.0416 0.0498
Giardia lamblia Kinase, CMGC CDK 0.0143 0.0416 1
Brugia malayi Protein kinase domain containing protein 0.0294 0.2144 0.6378
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0143 0.0416 0.0498
Schistosoma mansoni serine/threonine protein kinase 0.0294 0.2144 0.2564
Echinococcus granulosus cyclin dependent kinase 0.0143 0.0416 0.0498
Loa Loa (eye worm) hypothetical protein 0.04 0.3361 0.4021
Trichomonas vaginalis CMGC family protein kinase 0.0143 0.0416 1
Schistosoma mansoni serine/threonine protein kinase 0.0143 0.0416 0.0498
Onchocerca volvulus 0.0107 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0143 0.0416 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0143 0.0416 0.0498
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0294 0.2144 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0143 0.0416 0.1943
Entamoeba histolytica protein kinase domain containing protein 0.0294 0.2144 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0294 0.2144 0.2564
Entamoeba histolytica hypothetical protein 0.0294 0.2144 1
Brugia malayi hypothetical protein 0.04 0.3361 1
Loa Loa (eye worm) hypothetical protein 0.0836 0.8359 1
Echinococcus multilocularis dual specificity 0.0294 0.2144 0.2144
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0143 0.0416 0.0498
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0836 0.8359 1
Trypanosoma cruzi cdc2-related kinase 3 0.0143 0.0416 0.1943
Echinococcus granulosus cyclin dependent kinase 5 0.0143 0.0416 0.0498
Echinococcus multilocularis cyclin dependent kinase 5 0.0143 0.0416 0.0416
Entamoeba histolytica protein kinase, putative 0.0294 0.2144 1
Echinococcus multilocularis cyclin dependent kinase 0.0143 0.0416 0.0416
Trypanosoma cruzi cdc2-related kinase 3 0.0143 0.0416 0.1943
Entamoeba histolytica protein kinase, putative 0.0294 0.2144 1
Trypanosoma brucei cdc2-related kinase 1 0.0143 0.0416 0.1943
Trichomonas vaginalis CMGC family protein kinase 0.0143 0.0416 1
Loa Loa (eye worm) hypothetical protein 0.04 0.3361 0.4021
Trypanosoma cruzi cdc2-related kinase 1 0.0143 0.0416 0.1943
Trypanosoma brucei cdc2-related kinase 3 0.0143 0.0416 0.1943
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0294 0.2144 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.037 0.0443
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0294 0.2144 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0143 0.0416 0.0416
Echinococcus granulosus dual specificity 0.0294 0.2144 0.2564
Schistosoma mansoni serine/threonine protein kinase 0.0143 0.0416 0.0498
Entamoeba histolytica cell division protein kinase 2, putative 0.0143 0.0416 0.1943
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0143 0.0416 0.0498
Brugia malayi cell division control protein 2 homolog 0.0143 0.0416 0.1239
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0294 0.2144 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2944 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) 11.6891 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) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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 (binding) = 31.6228 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) 37.933 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) = 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) 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

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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