Detailed information for compound 1013631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.448 | Formula: C20H18N4OS
  • H donors: 1 H acceptors: 2 LogP: 4.54 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nc(c(s1)c1nc2ccccc2c(=O)n1c1ccccc1C)C
  • InChi: 1S/C20H18N4OS/c1-12-8-4-7-11-16(12)24-18(17-13(2)22-20(21-3)26-17)23-15-10-6-5-9-14(15)19(24)25/h4-11H,1-3H3,(H,21,22)
  • InChiKey: CNOZEZOCALUISD-UHFFFAOYSA-N  


Substructure search Similarity search

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 of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL References
Homo sapiens v-rel avian reticuloendotheliosis viral oncogene homolog A References
Homo sapiens jun proto-oncogene Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
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
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0043 0.1021 0.0559
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0983 0.1749
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.006 0.1666 1
Trypanosoma brucei protein kinase, putative 0.006 0.1666 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1021 0.1016
Echinococcus granulosus Ankyrin 0.0018 0.0006 0.0006
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0975 0.1685
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0043 0.1021 0.1021
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 0.3316 0.337
Trichomonas vaginalis CMGC family protein kinase 0.006 0.1666 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0983 0.1749
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.006 0.1666 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0043 0.1021 0.1037
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.1666 1
Trichomonas vaginalis CMGC family protein kinase 0.006 0.1666 1
Echinococcus granulosus ubiquitin specific protease 41 0.0043 0.1021 0.1037
Brugia malayi Protein kinase domain containing protein 0.0018 0.0021 0.0021
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.006 0.1666 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.006 0.1666 1
Brugia malayi hypothetical protein 0.008 0.2457 0.2457
Echinococcus granulosus mitogen activated protein kinase 0.006 0.1666 0.1693
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0043 0.1021 0.1037
Echinococcus multilocularis mitogen activated protein kinase 0.006 0.1666 0.1693
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.0983 0.0978
Echinococcus granulosus jun protein 0.0101 0.3316 0.337
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.6831 0.6941
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0043 0.1021 0.1037
Trichomonas vaginalis CMGC family protein kinase 0.006 0.1666 1
Schistosoma mansoni hypothetical protein 0.0042 0.0975 0.1685
Brugia malayi MAP kinase sur-1 0.006 0.1666 0.1666
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.1666 1
Schistosoma mansoni jun-related protein 0.0082 0.2567 0.4437
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0271 1 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0043 0.1021 0.1037
Echinococcus granulosus mitogen activated protein kinase 3 0.006 0.1666 0.1693
Schistosoma mansoni alpha-glucosidase 0.0164 0.5785 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.0983 0.0999
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0043 0.1021 0.1765
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1021 0.0559
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.6831 0.6941
Echinococcus multilocularis jun protein 0.0101 0.3316 0.337
Echinococcus multilocularis mitogen activated protein kinase 3 0.006 0.1666 0.1693
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.0983 0.0983
Giardia lamblia Kinase, CMGC MAPK 0.006 0.1666 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0043 0.1021 0.0559
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0043 0.1021 0.1037
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.0983 0.0999
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.0006 0.001
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.6831 0.6941
Brugia malayi bZIP transcription factor family protein 0.0101 0.3316 0.3316
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.6831 0.6829
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0043 0.1021 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0975 0.099
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.006 0.1666 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.006 0.1666 1
Schistosoma mansoni serine/threonine protein kinase 0.006 0.1666 0.288
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0043 0.1021 0.1765
Trichomonas vaginalis CMGC family protein kinase 0.006 0.1666 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 0.3316 0.337
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0975 0.099
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.1021 0.0559
Onchocerca volvulus 0.011 0.3662 1
Echinococcus multilocularis Ankyrin 0.0018 0.0006 0.0006
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.1021 0.0559
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0043 0.1021 0.0559
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0043 0.1021 0.0559
Echinococcus granulosus nuclear factor of activated T cells 5 0.0267 0.9841 1
Schistosoma mansoni alpha glucosidase 0.0042 0.0983 0.1699
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.006 0.1666 0.1661
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0267 0.9841 1
Schistosoma mansoni alpha-glucosidase 0.0164 0.5785 1
Schistosoma mansoni hypothetical protein 0.0082 0.2567 0.4437
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.6831 0.6831
Loa Loa (eye worm) hypothetical protein 0.0099 0.3207 0.3203
Brugia malayi hypothetical protein 0.0042 0.0975 0.0975

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.5 uM Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of TNF-alpha-induced transcriptional activation treated 24 hrs before TNFalpha challenge measured after 20 to 24 hrs by luciferase assay ChEMBL. 19064304
IC50 (binding) = 5.5 uM Inhibition of AP-1-mediated transcriptional activation in HEK293 cells by luciferase reporter gene assay ChEMBL. 24831826
IC50 (binding) = 5.5 uM Inhibition of NF-kappaB-mediated transcriptional activation in HEK293 cells by luciferase reporter gene assay ChEMBL. 24831826
Inhibition (binding) = 67 % Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of TNF-alpha-induced transcriptional activation at 10 uM treated 24 hrs before TNFalpha challenge measured after 20 to 24 hrs by luciferase assay relative to control ChEMBL. 19064304

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

2 literature references were collected for this gene.

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