Detailed information for compound 63183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.342 | Formula: C18H15N5O6
  • H donors: 1 H acceptors: 7 LogP: 2.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cnc(nc1NN1C(=O)C=C(C1=O)C)c1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C18H15N5O6/c1-3-29-18(26)13-9-19-15(11-5-4-6-12(8-11)23(27)28)20-16(13)21-22-14(24)7-10(2)17(22)25/h4-9H,3H2,1-2H3,(H,19,20,21)
  • InChiKey: GDPWWZPDWRFGIN-UHFFFAOYSA-N  

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 FBJ murine osteosarcoma viral oncogene homolog Starlite/ChEMBL References
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR011616,bZIP transcription factor, bZIP_1;IPR004827,Basic-leucine zipper (bZIP) transcription factor;IPR008917,Eukaryotic tran Get druggable targets OG5_142533 All targets in OG5_142533

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 granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0242 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0209 0.8517 0.8517
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0242 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0242 1 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0033 0.0709 0.5
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 0.3188 0.3188
Loa Loa (eye worm) hypothetical protein 0.0033 0.0709 0.0703
Onchocerca volvulus 0.0033 0.0709 0.5
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.0007 0.0007
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0033 0.0709 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0242 1 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0033 0.0709 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0033 0.0709 0.0709
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0033 0.0709 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0033 0.0709 0.0703
Leishmania major fk506-binding protein 1-like protein 0.0242 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0242 1 1
Echinococcus multilocularis 0.0033 0.0709 0.0709
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0242 1 1
Schistosoma mansoni immunophilin 0.0242 1 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0033 0.0709 0.5
Trichomonas vaginalis immunophilin, putative 0.0242 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0242 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0242 1 1
Onchocerca volvulus 0.0033 0.0709 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.8517 0.8516
Schistosoma mansoni fk506 binding protein 0.0033 0.0709 0.0709
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0242 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0242 1 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0033 0.0709 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0242 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0242 1 1
Echinococcus multilocularis Ankyrin 0.0018 0.0007 0.0007
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0242 1 1
Schistosoma mansoni immunophilin 0.0242 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0033 0.0709 0.0703
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0033 0.0709 0.0709
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0242 1 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0033 0.0709 0.0709
Echinococcus granulosus nuclear factor of activated T cells 5 0.0089 0.3188 0.3188
Echinococcus multilocularis fk506 binding protein 0.0242 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0242 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0209 0.8517 0.8517
Leishmania major peptidylprolyl isomerase-like protein 0.0242 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0033 0.0709 0.0703
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0033 0.0709 0.0709
Schistosoma mansoni hypothetical protein 0.0033 0.0709 0.0709
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0242 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0242 1 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0242 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0033 0.0709 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0242 1 1
Echinococcus granulosus FK506 binding protein 2 0.0033 0.0709 0.0709
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0033 0.0709 0.0709
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0242 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0242 1 1
Loa Loa (eye worm) FKBP5 protein 0.0242 1 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0033 0.0709 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0033 0.0709 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0242 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0242 1 1
Echinococcus granulosus Ankyrin 0.0018 0.0007 0.0007
Schistosoma mansoni immunophilin 0.0209 0.8517 0.8517

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7 uM Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells ChEMBL. 10937715
IC50 (functional) = 7 uM Inhibition of NF-kB mediated transcriptional activation in Jurkat T-cells ChEMBL. 10937715
IC50 (functional) = 7 uM Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells ChEMBL. 10937715
IC50 (functional) = 7 uM Inhibition of NF-kB mediated transcriptional activation in Jurkat T-cells ChEMBL. 10937715

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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