Detailed information for compound 1778051

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.693 | Formula: C24H33N7O4S2
  • H donors: 2 H acceptors: 6 LogP: 2.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CS(=O)(=O)N[C@@H]1CC[C@H](CC1)Nc1nccc(n1)n1ccc2c1cccc2N1CCN(CC1)S(=O)(=O)C
  • InChi: 1S/C24H33N7O4S2/c1-36(32,33)28-19-8-6-18(7-9-19)26-24-25-12-10-23(27-24)31-13-11-20-21(4-3-5-22(20)31)29-14-16-30(17-15-29)37(2,34)35/h3-5,10-13,18-19,28H,6-9,14-17H2,1-2H3,(H,25,26,27)/t18-,19-
  • InChiKey: INYGRZCFSWSMOQ-WGSAOQKQSA-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 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
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
Mycobacterium ulcerans DNA gyrase subunit B 0.2993 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.2993 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1726 0.5435 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.2993 1 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0984 0.2758 1
Schistosoma mansoni DNA topoisomerase II 0.0742 0.1887 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1726 0.5435 1
Brugia malayi Stress-activated protein kinase jnk-1 0.0278 0.0214 0.1134
Giardia lamblia DNA topoisomerase II 0.0646 0.1541 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0742 0.1887 1
Plasmodium falciparum DNA gyrase subunit B 0.2993 1 1
Chlamydia trachomatis DNA gyrase subunit A 0.0256 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0497 0.1002 0.5308
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0256 0.0134 0.0134
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0742 0.1887 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0278 0.0214 0.1134
Mycobacterium ulcerans DNA gyrase subunit A 0.0256 0.0134 0.0134
Plasmodium vivax DNA topoisomerase II, putative 0.0742 0.1887 0.1887
Trypanosoma brucei DNA topoisomerase ii 0.1726 0.5435 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0523 0.1098 0.202
Schistosoma mansoni serine/threonine protein kinase 0.0278 0.0214 0.1134
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.2993 1 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0742 0.1887 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0256 0.0134 0.0252
Toxoplasma gondii DNA topoisomerase 2, putative 0.0742 0.1887 0.3535
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0742 0.1887 1
Plasmodium falciparum DNA gyrase subunit A 0.0256 0.0134 0.0134
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0278 0.0214 0.1134
Plasmodium vivax DNA gyrase subunit B, putative 0.2993 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0742 0.1887 1
Loa Loa (eye worm) hypothetical protein 0.0497 0.1002 0.5308
Echinococcus granulosus c-Jun N-terminal kinases 0.0278 0.0214 0.1134
Loa Loa (eye worm) TOPoisomerase family member 0.0742 0.1887 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0523 0.1098 0.202
Plasmodium falciparum DNA topoisomerase 2 0.0742 0.1887 0.1887
Leishmania major mitochondrial DNA topoisomerase II 0.1726 0.5435 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0256 0.0134 0.0134
Trichomonas vaginalis DNA topoisomerase II, putative 0.0742 0.1887 1
Brugia malayi Probable DNA topoisomerase II 0.0742 0.1887 1
Chlamydia trachomatis DNA gyrase subunit B 0.2009 0.6453 0.6453
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0742 0.1887 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0523 0.1098 0.202
Entamoeba histolytica DNA topoisomerase II, putative 0.0742 0.1887 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0742 0.1887 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.17 0.5339 1
Leishmania major DNA topoisomerase ii 0.0523 0.1098 0.202
Trypanosoma cruzi DNA topoisomerase II, putative 0.0523 0.1098 0.202
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0256 0.0134 0.0134

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 29 nM Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis ChEMBL. 23664880
IC50 (binding) = 29.3 nM BindingDB_Patents: In Vitro Inhibition Assay. JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. ChEMBL. No reference
IC50 (binding) = 29.3 nM BindingDB_Patents: In Vitro Inhibition Assay. JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. ChEMBL. No reference
IC50 (binding) = 180 nM Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis ChEMBL. 23664880
IC50 (binding) = 182 nM BindingDB_Patents: In Vitro Inhibition Assay. JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. ChEMBL. No reference
IC50 (binding) = 182 nM BindingDB_Patents: In Vitro Inhibition Assay. JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP. 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

1 literature reference was collected for this gene.

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