Detailed information for compound 847710

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.403 | Formula: C19H21N5O
  • H donors: 2 H acceptors: 2 LogP: 3.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)c1[nH]c2n(c1NC1CCCC1)ncc2C#N
  • InChi: 1S/C19H21N5O/c1-2-25-16-9-7-13(8-10-16)17-19(22-15-5-3-4-6-15)24-18(23-17)14(11-20)12-21-24/h7-10,12,15,22-23H,2-6H2,1H3
  • InChiKey: PMXVKKVDRPHRND-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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 glutaminase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470

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
Echinococcus multilocularis jun protein 0.0638 0.4861 0.4861
Brugia malayi glutaminase DH11.1 0.033 0.2054 0.4224
Loa Loa (eye worm) hypothetical protein 0.0621 0.4702 1
Loa Loa (eye worm) glutaminase 2 0.033 0.2054 0.4362
Onchocerca volvulus 0.0501 0.3612 1
Brugia malayi Pre-SET motif family protein 0.0251 0.1336 0.2747
Mycobacterium ulcerans glutaminase 0.033 0.2054 0.5
Echinococcus multilocularis nuclear factor of activated T cells 5 0.1202 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0638 0.4861 0.4861
Echinococcus multilocularis Ankyrin 0.0105 0.0005 0.0005
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0105 0.0005 0.0013
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0638 0.4861 0.4861
Echinococcus granulosus Ankyrin 0.0105 0.0005 0.0005
Schistosoma mansoni jun-related protein 0.0519 0.3772 1
Echinococcus granulosus jun protein 0.0638 0.4861 0.4861
Brugia malayi bZIP transcription factor family protein 0.0638 0.4861 1
Trichomonas vaginalis glutaminase, putative 0.033 0.2054 1
Schistosoma mansoni hypothetical protein 0.0519 0.3772 1
Brugia malayi hypothetical protein 0.0501 0.3612 0.7431
Loa Loa (eye worm) glutaminase 0.033 0.2054 0.4362
Schistosoma mansoni glutaminase 0.033 0.2054 0.5445
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1336 0.2833

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.1735 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) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 100 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
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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