Detailed information for compound 1974069

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.607 | Formula: C25H27N9OS
  • H donors: 1 H acceptors: 6 LogP: 2.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ncc(c(c1)n1cnc(c1)C1CC1)N1CCCCC1)Nc1csc(n1)c1nncn1C1CC1
  • InChi: 1S/C25H27N9OS/c35-24(29-22-13-36-25(30-22)23-31-28-15-34(23)17-6-7-17)18-10-20(33-12-19(27-14-33)16-4-5-16)21(11-26-18)32-8-2-1-3-9-32/h10-17H,1-9H2,(H,29,35)
  • InChiKey: MPBCXZFLFOKYBG-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 kinase kinase 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma mansoni protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum ko:K04426 mitogen-activated protein kinase kinase kinase 5, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma mansoni protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130258 All targets in OG5_130258
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum Mitogen-activated protein kinase kinase kinase 15, putative Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) STE/STE11/ASK protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Echinococcus granulosus mitogen activated protein kinase kinase kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum expressed protein Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR010993,Sterile alpha motif homology,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum Mitogen-activated protein kinase kinase kinase 15, putative Get druggable targets OG5_130258 All targets in OG5_130258
Brugia malayi Neuronal symmetry protein 1 Get druggable targets OG5_130258 All targets in OG5_130258
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 0.0249 0.4681 0.4681
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0155 0.2135 0.5
Trypanosoma brucei trypanothione reductase 0.0446 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0155 0.2135 0.2135
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0155 0.2135 0.5
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0249 0.4691 0.3249
Schistosoma mansoni protein kinase 0.0249 0.4691 0.3249
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0446 1 1
Brugia malayi Neuronal symmetry protein 1 0.0249 0.4691 0.4082
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0155 0.2135 0.2135
Treponema pallidum NADH oxidase 0.0155 0.2135 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0155 0.2135 0.1234
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0155 0.2135 0.2135
Giardia lamblia NADH oxidase lateral transfer candidate 0.0155 0.2135 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0249 0.4691 0.3249
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0155 0.2135 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0446 1 1
Loa Loa (eye worm) glutathione reductase 0.0446 1 1
Schistosoma mansoni protein kinase 0.0249 0.4691 0.3249
Brugia malayi Thioredoxin reductase 0.0446 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0155 0.2135 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0155 0.2135 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0446 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0446 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0155 0.2135 0.2135
Plasmodium falciparum thioredoxin reductase 0.0446 1 1
Leishmania major trypanothione reductase 0.0446 1 1
Plasmodium falciparum glutathione reductase 0.0446 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0155 0.2135 0.2135
Trichomonas vaginalis glutathione reductase, putative 0.0155 0.2135 0.5
Plasmodium vivax glutathione reductase, putative 0.0446 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0155 0.2135 0.2135
Toxoplasma gondii thioredoxin reductase 0.0446 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0446 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0155 0.2135 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0446 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0155 0.2135 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0155 0.2135 0.2135
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0155 0.2135 0.2135
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0155 0.2135 0.2135
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0155 0.2135 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM BindingDB_Patents: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay. The assay measures the phosphorylation level of a biotinylated peptide substrate by the ASK1 kinase using HTRF detection (6.1). This is a competitive, time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay, based on HTRF KinEASE-STK manual from Cisbio (6.1). Test compound, 1 uM STK3 peptide substrate, 4 nM of ASK1 kinase are incubated with 10 mM MOP buffer, pH. 7.0 containing 10 mM Mg-acetate, 0.025% NP-40, 1 mM DTT, 0.05% BSA and 1.5% glycerol for 30 minutes then 100 uM ATP is added to start the kinase reaction and incubated for 3 hr. Peptide antibody labeled with 1x Eu3+ Cryptate buffer containing 10 mM EDTA and 125 nM Streptavidin XL665 are added to stop the reaction and phosphorylated peptide substrate is detected using Envision 2103 Multilabeled reader from PerkinElmer. The fluorescence is measured at 615 nm (Cryptate) and 665 nm (XL665) and a ratio of 665 nm/615 nm is calculated for each well. 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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