Detailed information for compound 932837

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.376 | Formula: C18H18N6
  • H donors: 3 H acceptors: 3 LogP: 3.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCNc1nc(nc2c1cccc2)c1ccc2c(c1)cn[nH]2
  • InChi: 1S/C18H18N6/c19-8-3-9-20-18-14-4-1-2-5-16(14)22-17(23-18)12-6-7-15-13(10-12)11-21-24-15/h1-2,4-7,10-11H,3,8-9,19H2,(H,21,24)(H,20,22,23)
  • InChiKey: OXPOHIHQSLOUFV-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 protein kinase N1 Starlite/ChEMBL References
Homo sapiens protein kinase C, theta Starlite/ChEMBL References
Homo sapiens protein kinase C, eta Starlite/ChEMBL References
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
Homo sapiens protein kinase N2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_130229 All targets in OG5_130229
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Echinococcus multilocularis serine:threonine protein kinase N2 Get druggable targets OG5_130229 All targets in OG5_130229
Echinococcus multilocularis serine:threonine protein kinase N2 Get druggable targets OG5_130229 All targets in OG5_130229
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Echinococcus granulosus serine:threonine protein kinase N2 Get druggable targets OG5_130229 All targets in OG5_130229
Echinococcus granulosus rho-associated protein kinase 1 Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus granulosus serine:threonine protein kinase N2 Get druggable targets OG5_130229 All targets in OG5_130229
Brugia malayi Protein kinase domain containing protein 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) AGC/PKC/ETA protein kinase Get druggable targets OG5_129314 All targets in OG5_129314
Brugia malayi protein kinase C II. Get druggable targets OG5_129314 All targets in OG5_129314
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum ko:K06068 novel protein kinase C, putative Get druggable targets OG5_129314 All targets in OG5_129314
Brugia malayi Hr1 repeat family protein Get druggable targets OG5_130229 All targets in OG5_130229
Loa Loa (eye worm) AGC/PKN protein kinase Get druggable targets OG5_130229 All targets in OG5_130229
Onchocerca volvulus Get druggable targets OG5_132502 All targets in OG5_132502
Echinococcus multilocularis protein kinase c epsilon type Get druggable targets OG5_129314 All targets in OG5_129314
Echinococcus granulosus protein kinase c epsilon type Get druggable targets OG5_129314 All targets in OG5_129314
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129314 All targets in OG5_129314
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus multilocularis serine:threonine protein kinase N2 Get druggable targets OG5_129314 All targets in OG5_129314
Schistosoma japonicum Serine/threonine-protein kinase N1, putative Get druggable targets OG5_130229 All targets in OG5_130229
Schistosoma japonicum Serine/threonine-protein kinase N2, putative Get druggable targets OG5_130229 All targets in OG5_130229
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130229 All targets in OG5_130229
Echinococcus multilocularis rho associated protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum IPR000961,Protein kinase, C-terminal,domain-containing Get druggable targets OG5_130229 All targets in OG5_130229
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_129314 All targets in OG5_129314
Schistosoma japonicum Protein kinase C epsilon type, putative Get druggable targets OG5_129314 All targets in OG5_129314
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus granulosus serine:threonine protein kinase N2 Get druggable targets OG5_129314 All targets in OG5_129314
Schistosoma japonicum IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing Get druggable targets OG5_131020 All targets in OG5_131020
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502

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
Onchocerca volvulus 0.0498 0.4195 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.1412 0.0652
Echinococcus granulosus rho-associated protein kinase 1 0.0353 0.2778 0.971
Onchocerca volvulus 0.0213 0.1412 0.1384
Loa Loa (eye worm) hypothetical protein 0.0286 0.2123 0.1427
Brugia malayi Hr1 repeat family protein 0.0361 0.2861 0.223
Brugia malayi LBP/BPI 0.0213 0.1412 0.0652
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0286 0.2123 0.1427
Onchocerca volvulus 0.0498 0.4195 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.2123 0.1427
Onchocerca volvulus 0.0498 0.4195 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0286 0.2123 0.1427
Loa Loa (eye worm) hypothetical protein 0.0167 0.0965 0.0166
Onchocerca volvulus 0.0351 0.2761 0.5559
Trichomonas vaginalis conserved hypothetical protein 0.0213 0.1412 0.5
Brugia malayi hypothetical protein 0.0286 0.2123 0.1427
Onchocerca volvulus 0.0353 0.2778 0.5614
Loa Loa (eye worm) hypothetical protein 0.0213 0.1412 0.0652
Schistosoma mansoni serine/threonine protein kinase 0.0353 0.2778 0.971
Echinococcus multilocularis protein kinase c epsilon type 0.0151 0.0812 0.2839
Echinococcus multilocularis serine:threonine protein kinase N2 0.0133 0.0638 0.2228
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0286 0.2123 0.1427
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.1093 1 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.2123 0.1427
Loa Loa (eye worm) hypothetical protein 0.0498 0.4195 0.3682
Loa Loa (eye worm) hypothetical protein 0.0167 0.0965 0.0166
Onchocerca volvulus 0.0498 0.4195 1
Onchocerca volvulus 0.0498 0.4195 1
Onchocerca volvulus 0.0498 0.4195 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0085 0.017 0.5
Echinococcus granulosus serine:threonine protein kinase N2 0.0361 0.2861 1
Schistosoma mansoni serine/threonine protein kinase 0.0151 0.0812 0.2839
Loa Loa (eye worm) hypothetical protein 0.0216 0.145 0.0694
Onchocerca volvulus 0.0286 0.2123 0.3586
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0498 0.4195 0.3682
Loa Loa (eye worm) hypothetical protein 0.0183 0.1125 0.034
Echinococcus multilocularis serine:threonine protein kinase N2 0.0361 0.2861 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0498 0.4195 0.3682
Onchocerca volvulus 0.0498 0.4195 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0311 0.2376 0.8304
Brugia malayi Fes/CIP4 homology domain containing protein 0.0172 0.1021 0.0227
Loa Loa (eye worm) hypothetical protein 0.0286 0.2123 0.1427
Loa Loa (eye worm) thyroid receptor interactor 0.0172 0.1021 0.0227
Schistosoma mansoni serine/threonine protein kinase 0.0361 0.2861 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0311 0.2376 0.8304
Onchocerca volvulus 0.0498 0.4195 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0965 0.0166
Brugia malayi hypothetical protein 0.0286 0.2123 0.1427
Loa Loa (eye worm) hypothetical protein 0.0213 0.1412 0.0652
Echinococcus granulosus serine:threonine protein kinase N2 0.0085 0.017 0.0593
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0286 0.2123 0.1427
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0498 0.4195 0.3682
Loa Loa (eye worm) hypothetical protein 0.0286 0.2123 0.1427
Loa Loa (eye worm) hypothetical protein 0.0213 0.1412 0.0652
Echinococcus multilocularis rho associated protein kinase 0.0353 0.2778 0.971
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0286 0.2123 0.1427
Loa Loa (eye worm) AGC/PKN protein kinase 0.0361 0.2861 0.223
Echinococcus granulosus protein kinase c epsilon type 0.0151 0.0812 0.2839
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0498 0.4195 0.3682
Onchocerca volvulus 0.0286 0.2123 0.3586
Brugia malayi hypothetical protein 0.0213 0.1412 0.0652

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 100 nM Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis ChEMBL. 25248678
IC50 (binding) = 233 nM Inhibition of ROCK-1 (unknown origin) ChEMBL. 25248678
IC50 (binding) > 1000 nM Inhibition of PKN-1 (unknown origin) ChEMBL. 25248678
IC50 (binding) > 1000 nM Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mins by scintillation counting analysis ChEMBL. 25248678
IC50 (binding) > 1000 nM Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation assay ChEMBL. 25248678
IC50 (binding) > 1000 nM Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation assay ChEMBL. 25248678

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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