Detailed information for compound 1770233

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.54 | Formula: C26H29N5O3
  • H donors: 4 H acceptors: 5 LogP: 3.56 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC[C@H](c1ccccc1)NC(=O)c1ccc2c(c1)n1ccnc1c(n2)N[C@@H]1CC[C@H](CC1)O
  • InChi: 1S/C26H29N5O3/c32-15-12-21(17-4-2-1-3-5-17)30-26(34)18-6-11-22-23(16-18)31-14-13-27-25(31)24(29-22)28-19-7-9-20(33)10-8-19/h1-6,11,13-14,16,19-21,32-33H,7-10,12,15H2,(H,28,29)(H,30,34)/t19-,20-,21-/m1/s1
  • InChiKey: RPRVUOXQEPYKOZ-NJDAHSKKSA-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
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
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 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 japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing 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
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.5
Echinococcus granulosus geminin 0.0166 0.2738 0.2702
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.5
Echinococcus multilocularis dnaJ subfamily B 0.04 0.6706 0.669
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0945 0.5
Echinococcus granulosus GPCR family 2 0.0016 0.0205 0.0156
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0945 0.5
Schistosoma mansoni cpg binding protein 0.003 0.0435 0.0435
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0945 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.5
Schistosoma mansoni cpg binding protein 0.0028 0.0407 0.0407
Schistosoma mansoni lozenge 0.0054 0.0852 0.0852
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.028 0.4667 0.4625
Loa Loa (eye worm) runx1 0.0054 0.0852 0.0779
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0797 0.0725
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0205 0.0205
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0079 0.0029
Schistosoma mansoni hypothetical protein 0.0016 0.0205 0.0205
Brugia malayi hypothetical protein 0.012 0.1961 0.1898
Brugia malayi Stress-activated protein kinase jnk-1 0.028 0.4667 0.4626
Brugia malayi CXXC zinc finger family protein 0.0028 0.0407 0.0333
Schistosoma mansoni hypothetical protein 0.0166 0.2738 0.2738
Echinococcus multilocularis cpg binding protein 0.003 0.0435 0.0387
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0797 0.0723
Loa Loa (eye worm) hypothetical protein 0.012 0.1961 0.1897
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.5
Schistosoma mansoni hypothetical protein 0.04 0.6706 0.6706
Echinococcus multilocularis GPCR, family 2 0.0016 0.0205 0.0156
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0205 0.0129
Schistosoma mansoni cpg binding protein 0.003 0.0435 0.0435
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0205 0.0129
Loa Loa (eye worm) hypothetical protein 0.0051 0.0797 0.0723
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0079 0.0029
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0945 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0205 0.0156
Loa Loa (eye worm) hypothetical protein 0.0433 0.7268 0.7246
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0941 0.0941
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0945 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.5
Schistosoma mansoni serine/threonine protein kinase 0.028 0.4667 0.4667
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0407 0.0331
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0945 0.0945
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0595 1 1
Loa Loa (eye worm) hypothetical protein 0.0433 0.7268 0.7246
Onchocerca volvulus Huntingtin homolog 0.012 0.1961 0.2264
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.5
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0595 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0205 0.0205
Onchocerca volvulus Huntingtin homolog 0.012 0.1961 0.2264
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0945 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0205 0.0156
Echinococcus granulosus c-Jun N-terminal kinases 0.028 0.4667 0.464
Schistosoma mansoni hypothetical protein 0.0166 0.2738 0.2738
Echinococcus granulosus dnaJ subfamily B 0.04 0.6706 0.669
Loa Loa (eye worm) hypothetical protein 0.0016 0.0205 0.0127
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0523 0.0449
Loa Loa (eye worm) hypothetical protein 0.012 0.1961 0.1897
Echinococcus multilocularis Protein lozenge 0.0054 0.0852 0.0806
Schistosoma mansoni serine/threonine protein kinase 0.0595 1 1
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0595 1 1
Brugia malayi hypothetical protein 0.0433 0.7268 0.7246
Brugia malayi Serine/threonine-protein kinase SULU 0.0595 1 1
Echinococcus granulosus cpg binding protein 0.003 0.0435 0.0387
Echinococcus multilocularis geminin 0.0166 0.2738 0.2702
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0523 0.0523
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.004 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.004 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0797 0.0725
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0205 0.0156
Echinococcus multilocularis c Jun NH2 terminal kinase 0.028 0.4667 0.464
Loa Loa (eye worm) hypothetical protein 0.0035 0.0523 0.0448
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0205 0.0127
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.005 0.005
Trichomonas vaginalis helicase, putative 0.0006 0.004 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0945 0.09
Onchocerca volvulus 0.0433 0.7268 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0205 0.0156
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0945 0.09
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.004 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0205 0.0205
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0945 0.0945
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.004 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.62 uM Inhibition of human recombinant histidine-tagged full-length JNK1 expressed in insect cells using GST-tagged MAP2K7 as substrate after 1 hr by luminescence plate reader analysis ChEMBL. 23916259

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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