Detailed information for compound 413369

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.457 | Formula: C21H18N4O4S
  • H donors: 3 H acceptors: 6 LogP: 2.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(N)cc(nc1c1cccc(c1)O)C(=O)NCc1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C21H18N4O4S/c1-30(28,29)16-7-5-13(6-8-16)12-24-21(27)19-10-18(23)17(11-22)20(25-19)14-3-2-4-15(26)9-14/h2-10,26H,12H2,1H3,(H2,23,25)(H,24,27)
  • InChiKey: DZYPGOHFOPGXTC-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 mitogen-activated protein kinase 8 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 10 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma mansoni serine/threonine protein kinase 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
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative 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
Echinococcus multilocularis c Jun NH2 terminal 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 leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0131 0 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0694 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0694 1 1
Brugia malayi hypothetical protein 0.024 0.1924 0.0448
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0417 0.5074 0.4174
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0417 0.5074 0.4174
Trypanosoma brucei prolyl endopeptidase 0.0218 0.1546 0.2717
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0694 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0451 0.5689 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0329 0.3507 1
Brugia malayi prolyl oligopeptidase family protein 0.0451 0.5689 0.4901
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0451 0.5689 1
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0557 0.7559 0.7152
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0451 0.5689 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0451 0.5689 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0218 0.1546 0.2717
Brugia malayi Stress-activated protein kinase jnk-1 0.0557 0.7559 0.7113
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0694 1 1
Echinococcus granulosus c-Jun N-terminal kinases 0.0557 0.7559 0.7113
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0694 1 1
Mycobacterium tuberculosis Probable peptidase 0.0131 0 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0451 0.5689 0.4901
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0451 0.5689 0.4901
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0131 0 0.5
Loa Loa (eye worm) hypothetical protein 0.024 0.1924 0.0576
Schistosoma mansoni serine/threonine protein kinase 0.0557 0.7559 0.7113
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0451 0.5689 0.4901
Loa Loa (eye worm) hypothetical protein 0.0218 0.1546 0.0134
Trypanosoma cruzi prolyl endopeptidase 0.0218 0.1546 0.2717
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0557 0.7559 0.7113
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0451 0.5689 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0417 0.5074 0.4174
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0131 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.699 Inhibition of JNK1 ChEMBL. 17602798
IC50 (functional) = 0.2 uM Inhibition of JNK1 by ATF2 phosphorylation assay ChEMBL. 16971120
IC50 (functional) = 0.2 uM Inhibition of JNK1 by ATF2 phosphorylation assay ChEMBL. 16971120
IC50 (functional) = 0.24 uM Inhibition of JNK2 by ATF2 phosphorylation assay ChEMBL. 16971120
IC50 (functional) = 0.24 uM Inhibition of JNK2 by ATF2 phosphorylation assay ChEMBL. 16971120
IC50 (functional) = 9.4 uM Inhibition of PcJun phosphorylation in HepG2 cells ChEMBL. 16971120
IC50 (functional) = 9.4 uM Inhibition of PcJun phosphorylation in HepG2 cells ChEMBL. 16971120

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.