Detailed information for compound 1606101

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.513 | Formula: C22H22N6O3S
  • H donors: 2 H acceptors: 4 LogP: 2.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NS(=O)(=O)c1ccc(cc1)c1cnc(c2n1ccn2)Nc1ccc(cc1)N1CCOCC1
  • InChi: 1S/C22H22N6O3S/c23-32(29,30)19-7-1-16(2-8-19)20-15-25-21(22-24-9-10-28(20)22)26-17-3-5-18(6-4-17)27-11-13-31-14-12-27/h1-10,15H,11-14H2,(H,25,26)(H2,23,29,30)
  • InChiKey: KMCXTLBXZUPRRA-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 mitogen-activated protein kinase-activated protein kinase 5 Starlite/ChEMBL 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
Trypanosoma cruzi ribonuclease H1, putative 0.0009 0 0.5
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0037 0.0708 0.0708
Brugia malayi RNase H family protein 0.0009 0 0.5
Echinococcus multilocularis hormone sensitive lipase 0.0411 1 1
Toxoplasma gondii ribonuclease HI protein 0.0009 0 0.5
Treponema pallidum ribonuclease H (rnhA) 0.0009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0411 1 0.5
Trichomonas vaginalis ribonuclease H1, putative 0.0009 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0411 1 1
Trypanosoma brucei RNA helicase, putative 0.0118 0.2712 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0009 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.001 0.0019 0.007
Schistosoma mansoni hypothetical protein 0.0034 0.0615 0.0615
Trypanosoma cruzi ribonuclease H1, putative 0.0009 0 0.5
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.0037 0.0708 0.0708
Brugia malayi RNase H family protein 0.0009 0 0.5
Trypanosoma brucei unspecified product 0.001 0.0019 0.007
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0411 1 1
Brugia malayi RNase H family protein 0.0009 0 0.5
Trypanosoma brucei ingi protein (ORF1) 0.001 0.0019 0.007
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0411 1 1
Giardia lamblia Ribonuclease H 0.0009 0 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.001 0.0019 0.007
Leishmania major ribonuclease H1, putative 0.0009 0 0.5
Onchocerca volvulus Ribonuclease H1 homolog 0.0009 0 0.5
Trypanosoma brucei ingi protein (ORF1) 0.001 0.0019 0.007

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Inhibition of MAPKAPK5 ChEMBL. 22342143
IC50 (binding) > 10000 nM Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of TNF-alpha-induced MMP1 expression incubated for 30 mins prior to TNFalpha-challenge measured after 48 hrs by ELISA ChEMBL. 22342143
Inhibition (binding) Inhibition of MAPKAPK5 in synovial fibroblast from rheumatoid arthritis patient assessed as inhibition of MMP13 expression ChEMBL. 22342143

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

1 literature reference was collected for this gene.

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