Detailed information for compound 1789534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.471 | Formula: C21H18N6O3S
  • H donors: 2 H acceptors: 5 LogP: 3.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)/C=N/NC(=O)CSc1nnnn1c1cccc2c1cccc2)O
  • InChi: 1S/C21H18N6O3S/c1-30-16-9-10-19(28)15(11-16)12-22-23-20(29)13-31-21-24-25-26-27(21)18-8-4-6-14-5-2-3-7-17(14)18/h2-12,28H,13H2,1H3,(H,23,29)/b22-12+
  • InChiKey: FNZUCMHVEZRARM-WSDLNYQXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0314 0.0271
Onchocerca volvulus 0.0241 0.2502 0.852
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.02 0.0378
Brugia malayi MH1 domain containing protein 0.001 0.0045 0.0179
Entamoeba histolytica hypothetical protein 0.0042 0.039 0.5
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0024 0.02 0.0792
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.039 0.0347
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.02 0.0378
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0314 0.0657
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.1425 0.5642
Loa Loa (eye worm) hypothetical protein 0.0035 0.0314 0.1245
Brugia malayi MH1 domain containing protein 0.001 0.0045 0.0179
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0301 0.0623
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.02 0.0378
Plasmodium vivax SET domain protein, putative 0.0035 0.0314 0.5
Brugia malayi Pre-SET motif family protein 0.0244 0.2525 1
Entamoeba histolytica hypothetical protein 0.0042 0.039 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0314 0.0657
Echinococcus granulosus single minded 2 0.0024 0.02 0.0378
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0045 0.0179
Schistosoma mansoni hypothetical protein 0.0042 0.039 0.0842
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0314 0.0271
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0024 0.02 0.0378
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.1425 0.5642
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.0241 0.2502 0.9908
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.039 0.0842
Brugia malayi MH2 domain containing protein 0.001 0.0045 0.0179
Mycobacterium leprae Possible transporter protein 0.0024 0.02 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0314 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.039 0.0842
Echinococcus multilocularis geminin 0.0397 0.4147 0.412
Onchocerca volvulus 0.0277 0.2882 1
Brugia malayi MH2 domain containing protein 0.001 0.0045 0.0179
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0244 0.2525 1
Schistosoma mansoni hypothetical protein 0.0397 0.4147 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0314 0.0657
Loa Loa (eye worm) hypothetical protein 0.0024 0.02 0.0792
Schistosoma mansoni hypothetical protein 0.0397 0.4147 1
Loa Loa (eye worm) Smad1 0.001 0.0045 0.0179
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0045 0.0179
Brugia malayi Pre-SET motif family protein 0.0035 0.0314 0.1245
Entamoeba histolytica hypothetical protein 0.0042 0.039 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.02 0.0378
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0024 0.02 0.0792
Brugia malayi hypothetical protein 0.0042 0.039 0.1546
Echinococcus granulosus voltage gated potassium channel 0.0024 0.02 0.0378
Echinococcus granulosus geminin 0.0397 0.4147 1
Trypanosoma brucei STE group serine/threonine-protein kinase, putative 0.0026 0.0217 0.5
Brugia malayi Smad1 0.001 0.0045 0.0179
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0314 0.0657
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0024 0.02 0.0156
Schistosoma mansoni hypothetical protein 0.0024 0.02 0.0378
Trichomonas vaginalis set domain proteins, putative 0.0277 0.2882 1
Schistosoma mansoni 60S ribosomal protein L21 0.0024 0.02 0.0378
Entamoeba histolytica hypothetical protein 0.0042 0.039 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0024 0.02 0.0156
Brugia malayi MH2 domain containing protein 0.014 0.1425 0.5642
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.02 0.0378
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0314 0.0657

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 4.51 uM Cytotoxicity against Homo sapiens (human) MT4 cells by MTT assay 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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