Detailed information for compound 1634970

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.77 | Formula: C16H15ClN4O
  • H donors: 3 H acceptors: 2 LogP: 3.14 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)cn[nH]2)NCCc1ccc(cc1)Cl
  • InChi: 1S/C16H15ClN4O/c17-13-3-1-11(2-4-13)7-8-18-16(22)20-14-5-6-15-12(9-14)10-19-21-15/h1-6,9-10H,7-8H2,(H,19,21)(H2,18,20,22)
  • InChiKey: OMZOSZCBUJIGIG-UHFFFAOYSA-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 Rho-associated, coiled-coil containing protein kinase 2 Starlite/ChEMBL References
Homo sapiens Rho-associated, coiled-coil containing protein kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum Rho-associated protein kinase 1, putative Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus granulosus rho-associated protein kinase 1 Get druggable targets OG5_131020 All targets in OG5_131020
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus multilocularis rho associated protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
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 granulosus tyrosine protein kinase shark 0.0018 0.00000019506 0.00000020412
Echinococcus multilocularis rho associated protein kinase 0.0352 0.3107 0.3251
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0018 0.0007 0.0007
Entamoeba histolytica protein kinase domain containing protein 0.0018 0.0007 1
Leishmania major protein kinase, putative 0.0018 0.0007 1
Loa Loa (eye worm) TKL/MLK/HH498 protein kinase 0.0018 0.00000019506 0.00000019506
Schistosoma mansoni protein kinase 0.0018 0.0007 0.0007
Entamoeba histolytica protein kinase, putative 0.0018 0.00000019506 0.0003
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0018 0.0007 1
Entamoeba histolytica ankyrin repeat protein 0.0018 0.00000019506 0.0003
Trichomonas vaginalis TKL family protein kinase 0.0018 0.00000019506 1
Onchocerca volvulus 0.0352 0.3107 1
Trichomonas vaginalis TKL family protein kinase 0.0018 0.00000019506 1
Trichomonas vaginalis TKL family protein kinase 0.0018 0.00000019506 1
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0018 0.0007 0.0007
Echinococcus granulosus tyrosine protein kinase Lyn 0.0018 0.0007 0.0007
Entamoeba histolytica protein kinase, putative 0.0018 0.00000019506 0.0003
Plasmodium vivax protein kinase, putative 0.0018 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0352 0.3107 0.3251
Echinococcus multilocularis tyrosine protein kinase shark 0.0018 0.00000019506 0.00000020412
Giardia lamblia Kinase, NEK 0.0018 0.00000019506 1
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0018 0.0007 1
Echinococcus granulosus activin receptor type 0.0018 0.0007 0.0007
Schistosoma mansoni protein kinase 0.0018 0.0007 0.0007
Schistosoma mansoni tyrosine kinase 0.0018 0.00000019506 0.00000020412
Echinococcus multilocularis activin receptor type 0.0018 0.0007 0.0007
Echinococcus multilocularis integrin linked protein kinase 0.1045 0.9556 1
Onchocerca volvulus 0.0018 0.00000019506 0.00000062779
Trypanosoma brucei protein kinase, putative 0.0018 0.0007 1
Giardia lamblia Protein 21.1 0.0018 0.00000019506 1
Trichomonas vaginalis TKL family protein kinase 0.0018 0.00000019506 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0018 0.0007 1
Echinococcus granulosus integrin linked protein kinase 0.1045 0.9556 1
Plasmodium falciparum protein kinase, putative 0.0018 0.0007 1
Plasmodium vivax tyrosine kinase-like protein, putative 0.0018 0 0.5
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.1092 1 1
Onchocerca volvulus 0.0351 0.31 0.9978
Echinococcus granulosus rho-associated protein kinase 1 0.0352 0.3107 0.3251
Schistosoma mansoni protein kinase 0.0018 0.0007 0.0007
Brugia malayi integrin-linked kinase 0.1045 0.9556 0.9556
Loa Loa (eye worm) TKL/MLK/ILK protein kinase 0.1045 0.9556 0.9556
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0018 0.0007 1
Brugia malayi Protein kinase domain containing protein 0.0018 0.00000019506 0.00000019506
Plasmodium vivax tyrosine kinase-like protein, putative 0.0018 0 0.5
Schistosoma mansoni protein kinase 0.1045 0.9556 1
Schistosoma mansoni protein kinase 0.1045 0.9556 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0018 0.00000019506 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 uM Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay ChEMBL. 22272748
IC50 (binding) = 2.2 uM Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay ChEMBL. 22272748

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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