Detailed information for compound 1719802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.338 | Formula: C16H16N6O
  • H donors: 1 H acceptors: 0 LogP: 2.09 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/N=N/c1c(=N)[nH]n2c1nc1CCCc1c2
  • InChi: 1S/C16H16N6O/c1-23-12-7-5-11(6-8-12)19-20-14-15(17)21-22-9-10-3-2-4-13(10)18-16(14)22/h5-9H,2-4H2,1H3,(H2,17,21)/b20-19+
  • InChiKey: RSVIUMBOCMSOAO-FMQUCBEESA-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 granulosus c-Jun N-terminal kinases 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
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 IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing 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
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.1497 0.1384
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.1497 0.1349
Brugia malayi Stress-activated protein kinase jnk-1 0.0278 0.9756 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0185 0.642 0.652
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.1842 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1572 0.1463
Schistosoma mansoni serine/threonine protein kinase 0.0278 0.9756 0.9751
Schistosoma mansoni hypothetical protein 0.0016 0.0376 0.0209
Schistosoma mansoni hypothetical protein 0.0016 0.0376 0.0209
Echinococcus granulosus GPCR family 2 0.0016 0.0376 0.0215
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0376 0.0215
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.1497 0.1384
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.0392 0.5
Echinococcus granulosus c-Jun N-terminal kinases 0.0278 0.9756 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0376 0.0215
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.6372 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1019 0.0885
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.6372 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.1729 0.1626
Loa Loa (eye worm) RecQ helicase 0.0024 0.0665 0.0516
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.6372 1
Schistosoma mansoni hypothetical protein 0.0034 0.1019 0.0863
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.1729 0.1585
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0185 0.642 0.652
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.1497 0.1384
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.1842 0.2572
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0376 0.0215
Loa Loa (eye worm) hypothetical protein 0.0119 0.4064 0.4062
Loa Loa (eye worm) hypothetical protein 0.0047 0.1497 0.1384
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.6372 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.1842 0.2572
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0665 0.0516
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0665 0.0643
Loa Loa (eye worm) hypothetical protein 0.0034 0.1019 0.0885
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0184 0.6372 0.647
Onchocerca volvulus 0.0184 0.6372 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1572 0.1463
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.1842 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0171 0.4422
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0563 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.6372 1
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.1497 0.1349
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0171 0.4422
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0278 0.9756 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.6372 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.1729 0.1626
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0273 0.0428
Echinococcus granulosus bloom syndrome protein 0.0024 0.0665 0.0516
Echinococcus multilocularis GPCR, family 2 0.0016 0.0376 0.0215
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0184 0.6372 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0127 0.4353 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0376 0.0215
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.1729 0.1626
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0278 0.9756 1
Schistosoma mansoni hypothetical protein 0.0016 0.0376 0.0209
Leishmania major hypothetical protein, conserved 0.0057 0.1842 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0376 0.0215
Brugia malayi mbt repeat family protein 0.0047 0.1497 0.1384
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0057 0.1842 1
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.1497 0.1384
Schistosoma mansoni hypothetical protein 0.0016 0.0376 0.0209
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.1729 0.1626
Loa Loa (eye worm) hypothetical protein 0.0053 0.1729 0.1626
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0386 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.6372 1
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0665 0.0516
Brugia malayi mbt repeat family protein 0.0047 0.1497 0.1384
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0376 0.0215
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0488 0.0323
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.1497 0.1384
Loa Loa (eye worm) MBCTL1 0.0053 0.1729 0.1626
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.1497 0.1349
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.6372 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0184 0.6372 0.647
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0665 0.0643
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0184 0.6372 0.5
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0376 0.0215
Loa Loa (eye worm) hypothetical protein 0.0049 0.1572 0.1463
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.1729 0.1626
Loa Loa (eye worm) hypothetical protein 0.0016 0.0376 0.0215
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1572 0.1463

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of rat ERK2 using Ets1 (1 to 138) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting ChEMBL. 23002419
IC50 (binding) Inhibition of p38MAPKalpha using GST-ATF2 (1 to 115) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting ChEMBL. 23002419
IC50 (binding) = 7.8 uM Displacement of FITC-JIP peptide from human His-tagged JNK2alpha2 after 30 mins by fluorescence assay ChEMBL. 23002419
IC50 (binding) = 15.5 uM Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting ChEMBL. 23002419
Inhibition (binding) = 25 % Displacement of FITC-JIP peptide from human His-tagged JNK2alpha2 at saturating concentration after 30 mins by fluorescence assay ChEMBL. 23002419
Inhibition (binding) = 30 % Inhibition of human JNK2alpha2 using GST-c-jun (1 to 221) as substrate at saturating concentration preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting ChEMBL. 23002419

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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