Detailed information for compound 833603

Basic information

Technical information
  • TDR Targets ID: 833603
  • Name: D148-5023
  • MW: 408.474 | Formula: C21H20N4O3S
  • H donors: 0 H acceptors: 3 LogP: 5.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOC(=O)c1ccc(cc1)n1nnc2c(c1=O)sc1c2c(C)cc(n1)C
  • InChi: 1S/C21H20N4O3S/c1-4-5-10-28-21(27)14-6-8-15(9-7-14)25-20(26)18-17(23-24-25)16-12(2)11-13(3)22-19(16)29-18/h6-9,11H,4-5,10H2,1-3H3
  • InChiKey: ZTWZECZVCKLIQK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00116683-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
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 multilocularis transitional endoplasmic reticulum atpase 0.0279 0.1786 0.1322
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0126 0.0534 0.0534
Giardia lamblia AAA family ATPase 0.0404 0.2803 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.0534 0.0534
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0641 0.473 1
Brugia malayi MBOAT family protein 0.0126 0.0534 0.1951
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0279 0.1786 0.1322
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0675 0.5013 1
Brugia malayi valosin containing protein 0.0396 0.2737 1
Trypanosoma cruzi Valosin-containing protein, putative 0.0641 0.473 1
Brugia malayi MBOAT family protein 0.0126 0.0534 0.1951
Plasmodium vivax cell division cycle ATPase, putative 0.0245 0.1502 0.2307
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0641 0.473 0.4433
Loa Loa (eye worm) hhat protein 0.0126 0.0534 0.0534
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0675 0.5013 0.4732
Loa Loa (eye worm) hypothetical protein 0.0396 0.2737 0.2737
Brugia malayi MBOAT family protein 0.0126 0.0534 0.1951
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.016 0.0811 0.0617
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.016 0.0811 0.0617
Trypanosoma brucei Valosin-containing protein 0.0641 0.473 1
Echinococcus multilocularis sterol O acyltransferase 1 0.1287 1 1
Toxoplasma gondii cell division protein CDC48CY 0.0675 0.5013 1
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0675 0.5013 0.4732
Loa Loa (eye worm) hypothetical protein 0.1162 0.8975 0.8975
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0641 0.473 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0534 0.0534
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0279 0.1786 0.6523
Entamoeba histolytica cdc48-like protein, putative 0.0641 0.473 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0675 0.5013 0.4732
Loa Loa (eye worm) hhat protein 0.0126 0.0534 0.0534
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0641 0.473 1
Toxoplasma gondii cell division protein CDC48AP 0.0404 0.2803 0.5066
Treponema pallidum alginate O-acetylation protein (algI) 0.0126 0.0534 0.5
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0641 0.473 1
Mycobacterium ulcerans ATPase 0.0404 0.2803 0.5
Loa Loa (eye worm) MBOAT family protein 0.0126 0.0534 0.0534
Brugia malayi MBOAT family protein 0.0126 0.0534 0.1951
Brugia malayi Hhat protein 0.0126 0.0534 0.1951
Loa Loa (eye worm) MBOAT family protein 0.0126 0.0534 0.0534
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0675 0.5013 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0126 0.0534 0.0534
Loa Loa (eye worm) vesicle-fusing ATPase 0.0396 0.2737 0.2737
Loa Loa (eye worm) hypothetical protein 0.1287 1 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0534 0.0534
Mycobacterium tuberculosis Putative conserved ATPase 0.0404 0.2803 0.5
Brugia malayi vesicle-fusing ATPase 0.0396 0.2737 1
Brugia malayi MBOAT family protein 0.0126 0.0534 0.1951
Brugia malayi diacylglycerol acyltransferase 0.0126 0.0534 0.1951
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0404 0.2803 0.5066
Loa Loa (eye worm) MBOAT family protein 0.0126 0.0534 0.0534
Schistosoma mansoni sterol O-acyltransferase 1 0.1287 1 1
Loa Loa (eye worm) VCP protein 0.0279 0.1786 0.1786

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1095 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 11.2202 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) = 89.1251 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) 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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