Detailed information for compound 1322775

Basic information

Technical information
  • TDR Targets ID: 1322775
  • Name: ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamin o)pyrimidine-5-carboxylate
  • MW: 339.411 | Formula: C18H17N3O2S
  • H donors: 1 H acceptors: 3 LogP: 4.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cnc(nc1Nc1cccc2c1cccc2)SC
  • InChi: 1S/C18H17N3O2S/c1-3-23-17(22)14-11-19-18(24-2)21-16(14)20-15-10-6-8-12-7-4-5-9-13(12)15/h4-11H,3H2,1-2H3,(H,19,20,21)
  • InChiKey: IZDXRQNVMZOKMJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-methylsulfanyl-4-(1-naphthylamino)pyrimidine-5-carboxylate
  • 2-(methylthio)-4-(1-naphthylamino)-5-pyrimidinecarboxylic acid ethyl ester
  • 2-(methylthio)-4-(1-naphthylamino)pyrimidine-5-carboxylic acid ethyl ester
  • ethyl 2-(methylsulfanyl)-4-(1-naphthylamino)-5-pyrimidinecarboxylate
  • SMR000115565
  • ZINC00383922
  • MLS000594531
  • AO-638/40907405

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0014 0.0253 0.0261
Schistosoma mansoni netrin receptor unc5 0.0014 0.0253 0.0324
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0014 0.027 0.0346
Onchocerca volvulus 0.0064 0.7474 1
Onchocerca volvulus Netrin receptor homolog 0.0014 0.0253 0.0338
Echinococcus granulosus jun protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.9678 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0014 0.0253 0.0253
Brugia malayi Death domain containing protein 0.0014 0.0253 0.0253
Schistosoma mansoni ankyrin 23/unc44 0.0014 0.0253 0.0324
Schistosoma mansoni hypothetical protein 0.0014 0.0253 0.0324
Brugia malayi hypothetical protein 0.0064 0.7474 0.7474
Echinococcus granulosus netrin receptor unc 5 0.0014 0.0253 0.0253
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0071 0.8553 0.8553
Echinococcus granulosus death domain containing protein 0.0014 0.0253 0.0253
Loa Loa (eye worm) hypothetical protein 0.0014 0.027 0.0279
Schistosoma mansoni hypothetical protein 0.0066 0.7797 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0082 1 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0071 0.8553 0.8553
Brugia malayi Uncoordinated protein 44 0.0014 0.0253 0.0253
Echinococcus multilocularis netrin receptor unc 5 0.0014 0.0253 0.0253
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0082 1 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0014 0.0253 0.0261
Echinococcus multilocularis jun protein 0.0082 1 1
Brugia malayi Protein kinase domain containing protein 0.0014 0.0253 0.0253
Echinococcus multilocularis Ankyrin 0.0014 0.027 0.027
Schistosoma mansoni jun-related protein 0.0066 0.7797 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0253 0.0253
Echinococcus granulosus Ankyrin 0.0014 0.027 0.027
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0014 0.0253 0.0253

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) 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
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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