Detailed information for compound 1362300

Basic information

Technical information
  • TDR Targets ID: 1362300
  • Name: D148-0211
  • MW: 366.437 | Formula: C19H18N4O2S
  • H donors: 0 H acceptors: 2 LogP: 4.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCc1cc(C)nc2c1c1nnn(c(=O)c1s2)c1cc(C)ccc1C
  • InChi: 1S/C19H18N4O2S/c1-10-5-6-11(2)14(7-10)23-19(24)17-16(21-22-23)15-13(9-25-4)8-12(3)20-18(15)26-17/h5-8H,9H2,1-4H3
  • InChiKey: VSGXQIXVCHFUEJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00116675-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain 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
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 japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
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 ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0057 1
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1028 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0057 1
Treponema pallidum DNA ligase (lig) 0.001 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0017 0.0121 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.1028 1
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0013 0.0057 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0057 0.0182
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0013 0.0057 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0534 1 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0057 0.4667
Loa Loa (eye worm) CYP4Cod1 0.0017 0.0121 0.0391
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1028 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1028 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0534 1 1
Schistosoma mansoni single-minded 0.0051 0.0784 0.7627
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0121 0.0391
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0013 0.0057 0.0182
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0121 0.0391
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.1028 1
Brugia malayi PAS domain containing protein 0.0051 0.0784 0.253
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0013 0.0057 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.1028 0.1028
Mycobacterium leprae Possible regulatory protein 0.0013 0.0057 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0 0.5
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0057 0.4667
Leishmania major cytochrome p450-like protein 0.0017 0.0121 0.0665
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0013 0.0057 1
Trichomonas vaginalis guanylate cyclase, putative 0.0013 0.0057 1
Brugia malayi Cytochrome P450 family protein 0.0017 0.0121 0.0391
Brugia malayi bHLH-PAS transcription factor 0.0038 0.0529 0.1706
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0 0.5
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0013 0.0057 1
Trichomonas vaginalis guanylate cyclase, putative 0.0013 0.0057 1
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0013 0.0057 0.0057
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.1028 0.1028
Echinococcus multilocularis transfer RNA-Lys 0.0038 0.0529 0.0529
Entamoeba histolytica hypothetical protein 0.001 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0017 0.0121 0.0391
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.1028 0.5
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0013 0.0057 0.0057
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0057 0.4667
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0017 0.0121 0.1178
Loa Loa (eye worm) hypothetical protein 0.0173 0.3099 1
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0057 0.4667
Loa Loa (eye worm) hypoxia-induced factor 1 0.0159 0.2844 0.9176
Brugia malayi hypothetical protein 0.0173 0.3099 1
Echinococcus granulosus aryl hydrocarbon receptor 0.0013 0.0057 0.0057
Onchocerca volvulus 0.0013 0.0057 0.1069
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1028 1
Echinococcus granulosus single minded 2 0.0038 0.0529 0.0529
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1028 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0057 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.0013 0.0057 0.0057
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0121 1
Trichomonas vaginalis adenylate cyclase, putative 0.0013 0.0057 1
Onchocerca volvulus 0.0038 0.0529 1
Plasmodium vivax replication factor C subunit 1, putative 0.001 0 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0057 0.4667
Schistosoma mansoni aryl hydrocarbon receptor 0.0051 0.0784 0.7627
Brugia malayi hypoxia-induced factor 1 0.0159 0.2844 0.9176
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0121 1
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0013 0.0057 1
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0057 0.4667
Giardia lamblia Replication factor C, subunit 1 0.001 0 0.5
Mycobacterium ulcerans putative regulatory protein 0.0038 0.0529 0.5142

Activities

Activity type Activity value Assay description Source 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) = 28.1838 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

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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