Detailed information for compound 2014730

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 305.334 | Formula: C17H15N5O
  • H donors: 1 H acceptors: 3 LogP: 2.09 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)c1c[nH]c2c1c(ncn2)N1CCOCC1
  • InChi: 1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
  • InChiKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens serine/threonine protein kinase 26 Starlite/ChEMBL References
Homo sapiens serine/threonine kinase 3 Starlite/ChEMBL References
Homo sapiens leucine-rich repeat kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08839 serine/threonine kinase 25, putative Get druggable targets OG5_127277 All targets in OG5_127277
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_128604 All targets in OG5_128604
Giardia lamblia Kinase, STE STE20 Get druggable targets OG5_128604 All targets in OG5_128604
Entamoeba histolytica serine/threonine protein kinase STE20, putative Get druggable targets OG5_128604 All targets in OG5_128604
Echinococcus granulosus serine threonine protein kinase Get druggable targets OG5_127277 All targets in OG5_127277
Echinococcus multilocularis serine:threonine protein kinase 3 Get druggable targets OG5_128604 All targets in OG5_128604
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_128604 All targets in OG5_128604
Leishmania major protein kinase, putative Get druggable targets OG5_128604 All targets in OG5_128604
Entamoeba histolytica serine/threonine-protein kinase 3, putative Get druggable targets OG5_128604 All targets in OG5_128604
Loa Loa (eye worm) STE/STE20/YSK protein kinase Get druggable targets OG5_127277 All targets in OG5_127277
Echinococcus granulosus serine:threonine protein kinase 3 Get druggable targets OG5_128604 All targets in OG5_128604
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative Get druggable targets OG5_128604 All targets in OG5_128604
Leishmania donovani protein kinase, putative Get druggable targets OG5_128604 All targets in OG5_128604
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative Get druggable targets OG5_128604 All targets in OG5_128604
Plasmodium knowlesi protein kinase, putative Get druggable targets OG5_128604 All targets in OG5_128604
Plasmodium vivax serine/threonine-specific protein kinase, putative Get druggable targets OG5_127277 All targets in OG5_127277
Brugia malayi STE20-like kinase MST Get druggable targets OG5_128604 All targets in OG5_128604
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127277 All targets in OG5_127277
Trypanosoma brucei STE20-like serine/threonine-protein kinase 1, putative Get druggable targets OG5_128604 All targets in OG5_128604
Echinococcus granulosus leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Echinococcus multilocularis leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Leishmania mexicana protein kinase, putative Get druggable targets OG5_128604 All targets in OG5_128604
Candida albicans kinase required for spore wall formation Get druggable targets OG5_128604 All targets in OG5_128604
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131478 All targets in OG5_131478
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_127277 All targets in OG5_127277
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127277 All targets in OG5_127277
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_128604 All targets in OG5_128604
Candida albicans kinase required for spore wall formation Get druggable targets OG5_128604 All targets in OG5_128604
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127277 All targets in OG5_127277
Plasmodium falciparum protein kinase, putative Get druggable targets OG5_127277 All targets in OG5_127277
Loa Loa (eye worm) STE/STE20/MST protein kinase Get druggable targets OG5_128604 All targets in OG5_128604
Cryptosporidium hominis serine/threonine protein kinase; possibly sporulation specific Get druggable targets OG5_128604 All targets in OG5_128604
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_128604 All targets in OG5_128604
Loa Loa (eye worm) TKL/LRRK protein kinase Get druggable targets OG5_131478 All targets in OG5_131478
Echinococcus multilocularis serine threonine protein kinase Get druggable targets OG5_127277 All targets in OG5_127277
Echinococcus multilocularis myosin iiia Get druggable targets OG5_128604 All targets in OG5_128604
Leishmania infantum protein kinase, putative Get druggable targets OG5_128604 All targets in OG5_128604
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_127277 All targets in OG5_127277
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127277 All targets in OG5_127277
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 STE family protein kinase 0.0063 0.2255 0.4991
Echinococcus multilocularis myosin iiia 0.0063 0.2255 0.2255
Echinococcus granulosus serine threonine protein kinase 0.0124 0.4517 0.4517
Schistosoma mansoni serine/threonine protein kinase 0.0124 0.4517 0.5886
Echinococcus multilocularis serine threonine protein kinase 0.0124 0.4517 0.4517
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0071 0.2555 0.2555
Loa Loa (eye worm) STE/STE20/MST protein kinase 0.027 1 1
Brugia malayi Protein kinase domain containing protein 0.0071 0.2555 0.2555
Plasmodium falciparum protein kinase, putative 0.0124 0.4517 1
Schistosoma mansoni ste20-related kinase 0.0208 0.7674 1
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0071 0.2555 0.2555
Entamoeba histolytica serine/threonine protein kinase STE20, putative 0.0063 0.2255 0.4991
Plasmodium vivax serine/threonine-specific protein kinase, putative 0.0124 0.4517 1
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0063 0.2255 1
Trichomonas vaginalis STE family protein kinase 0.0124 0.4517 1
Echinococcus multilocularis serine:threonine protein kinase 3 0.027 1 1
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0063 0.2255 1
Giardia lamblia Kinase, STE STE20 0.0063 0.2255 0.5
Loa Loa (eye worm) STE/STE20/YSK protein kinase 0.0124 0.4517 0.4517
Entamoeba histolytica serine/threonine-protein kinase 3, putative 0.0063 0.2255 0.4991
Entamoeba histolytica protein kinase, putative 0.0124 0.4517 1
Onchocerca volvulus Mitochondrial Rho GTPase homolog 0.0003 0 0.5
Leishmania major protein kinase, putative 0.0063 0.2255 1
Echinococcus granulosus serine:threonine protein kinase 3 0.027 1 1
Trypanosoma brucei STE20-like serine/threonine-protein kinase 1, putative 0.0063 0.2255 1
Onchocerca volvulus 0.0003 0 0.5
Trichomonas vaginalis STE family protein kinase 0.0124 0.4517 1
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0072 0.2573 0.2573

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 36 ml/min.kg Clearance in human liver microsomes ChEMBL. 25353650
fIC50 (functional) = 8 nM Inhibition of wild type LRRK2 S395 phosphorylation in BAC-transgenic C57BL/6J mouse brain at 3 to 100 mg/kg, sc measured after 90 mins post dose ChEMBL. 25353650
IC50 (binding) = 3 nM Inhibition of GST-tagged truncated human recombinant LRRK2 using fluorescein-labeled LRRKtide peptide substrate incubated for 2 hrs ChEMBL. 25353650
IC50 (binding) = 11 nM Inhibition of GST-tagged truncated human recombinant LRRK2 G2019S mutant using fluorescein-labeled LRRKtide peptide substrate incubated for 90 mins ChEMBL. 25353650
IC50 (binding) = 15 nM Inhibition of LRRK2 in human PBMCs by ActivX KiNativ method ChEMBL. 25353650
IC50 (binding) = 22 nM Inhibition of human recombinant MST2 using Ser/Thr peptide 7 substrate after 45 mins by Z-Lyte assay ChEMBL. 25353650
IC50 (binding) = 25 nM Inhibition of full length LRRK2 (unknown origin) expressed in HEK293 cells assessed as reduction in S935 phosphorylation incubated for 90 mins by ELISA method ChEMBL. 25353650
IC50 (binding) = 178 nM Inhibition of human recombinant MST4 using Ser/Thr peptide 7 substrate after 60 mins by Z-Lyte assay ChEMBL. 25353650
Inhibition (binding) Inhibition of JAK3 (JH1 domain-catalytic) (unknown origin) at 1 uM ChEMBL. 25353650
Inhibition (binding) Inhibition of JAK1 (JH2 domain-pseudokinase) (unknown origin) at 1 uM ChEMBL. 25353650

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.

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