Detailed information for compound 170769

Basic information

Technical information
  • TDR Targets ID: 170769
  • Name: (2S,5S)-5-(hydroxymethyl)-2-propan-2-yl-1-und ecyl-5,6-dihydro-2H-4,1-benzoxazocin-3-one
  • MW: 403.598 | Formula: C25H41NO3
  • H donors: 1 H acceptors: 2 LogP: 7.79 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCN1[C@@H](C(C)C)C(=O)O[C@@H](Cc2c1cccc2)CO
  • InChi: 1S/C25H41NO3/c1-4-5-6-7-8-9-10-11-14-17-26-23-16-13-12-15-21(23)18-22(19-27)29-25(28)24(26)20(2)3/h12-13,15-16,20,22,24,27H,4-11,14,17-19H2,1-3H3/t22-,24-/m0/s1
  • InChiKey: NFRKACJUZYOBMM-UPVQGACJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,5S)-5-(hydroxymethyl)-2-isopropyl-1-undecyl-5,6-dihydro-2H-4,1-benzoxazocin-3-one
  • (2S,5S)-2-isopropyl-5-methylol-1-undecyl-5,6-dihydro-2H-4,1-benzoxazocin-3-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein kinase C, epsilon Starlite/ChEMBL References
Homo sapiens protein kinase C, eta Starlite/ChEMBL References
Homo sapiens protein kinase C, beta Starlite/ChEMBL References
Homo sapiens protein kinase C, gamma Starlite/ChEMBL References
Homo sapiens protein kinase C, delta Starlite/ChEMBL References
Homo sapiens protein kinase C, theta Starlite/ChEMBL References
Homo sapiens protein kinase C, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis serine:threonine protein kinase N2 Get druggable targets OG5_129314 All targets in OG5_129314
Onchocerca volvulus 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
Schistosoma japonicum ko:K06068 novel protein kinase C, putative Get druggable targets OG5_129314 All targets in OG5_129314
Brugia malayi Protein kinase c protein 2 Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
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_129314 All targets in OG5_129314
Echinococcus granulosus protein kinase c epsilon type Get druggable targets OG5_129314 All targets in OG5_129314
Echinococcus multilocularis RNA directed DNA polymerase Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis telomerase reverse transcriptase subunit Get druggable targets OG5_129482 All targets in OG5_129482
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_129314 All targets in OG5_129314
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Schistosoma japonicum Protein kinase C gamma type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Echinococcus granulosus protein kinase C gamma type Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum Calcium-dependent protein kinase C, putative Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis Protein kinase C, brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
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_129314 All targets in OG5_129314
Echinococcus multilocularis serine threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis protein kinase c epsilon type 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
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus granulosus RNA directed DNA polymerase Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus granulosus Protein kinase C brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Brugia malayi protein kinase C II. Get druggable targets OG5_129314 All targets in OG5_129314
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
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0306 0.6255 0.6105
Echinococcus multilocularis RNA directed DNA polymerase 0.0143 0.0384 0.0613
Schistosoma mansoni serine/threonine protein kinase 0.0306 0.6255 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0244 0.4017 0.6423
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0283 0.54 0.8634
Onchocerca volvulus 0.0333 0.7221 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0168 0.1298 0.5
Echinococcus granulosus protein kinase C gamma type 0.0228 0.3435 0.5492
Schistosoma mansoni serine/threonine protein kinase 0.0283 0.54 0.8634
Echinococcus granulosus protein kinase c epsilon type 0.0306 0.6255 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0152 0.0716 0.0345
Brugia malayi protein kinase C II. 0.0306 0.6255 1
Loa Loa (eye worm) hypothetical protein 0.0388 0.9186 0.9153
Loa Loa (eye worm) hypothetical protein 0.0198 0.2349 0.2043
Loa Loa (eye worm) hypothetical protein 0.0333 0.7221 0.711
Echinococcus granulosus serine:threonine protein kinase N2 0.0168 0.1298 0.2075
Echinococcus multilocularis protein kinase c epsilon type 0.0306 0.6255 1
Loa Loa (eye worm) hypothetical protein 0.0333 0.7221 0.711
Echinococcus multilocularis serine threonine protein kinase 0.0228 0.3435 0.5492
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0143 0.0384 0.0613
Loa Loa (eye worm) hypothetical protein 0.0333 0.7221 0.711
Echinococcus granulosus Protein kinase C brain isozyme 0.0283 0.54 0.8634
Echinococcus granulosus RNA directed DNA polymerase 0.0143 0.0384 0.0613
Schistosoma mansoni serine/threonine protein kinase 0.0283 0.54 0.8634

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) nM Displacement of [3H]-PDBu from protein kinase C Theta-C1A domain (Not tested) ChEMBL. 12941324
Ki (binding) 0 nM Displacement of [3H]-PDBu from protein kinase C Theta-C1A domain (Not tested) ChEMBL. 12941324
Ki (binding) = 189 nM Displacement of [3H]-PDBu from protein kinase C Nu-C1B domain ChEMBL. 12941324
Ki (binding) = 189 nM Displacement of [3H]-PDBu from protein kinase C Nu-C1B domain ChEMBL. 12941324
Ki (binding) = 358 nM Displacement of [3H]-PDBu from protein kinase C Theta-C1B domain ChEMBL. 12941324
Ki (binding) = 358 nM Displacement of [3H]-PDBu from protein kinase C Theta-C1B domain ChEMBL. 12941324
Ki (binding) = 411 nM Displacement of [3H]-PDBu from protein kinase C epsilon-C1B domain ChEMBL. 12941324
Ki (binding) = 411 nM Displacement of [3H]-PDBu from protein kinase C epsilon-C1B domain ChEMBL. 12941324
Ki (binding) = 415 nM Displacement of [3H]-PDBu from protein kinase C Delta-C1B domain ChEMBL. 12941324
Ki (binding) = 415 nM Displacement of [3H]-PDBu from protein kinase C Delta-C1B domain ChEMBL. 12941324
Ki (binding) = 2070 nM Displacement of [3H]-PDBu from protein kinase C Beta-C1B domain ChEMBL. 12941324
Ki (binding) = 2070 nM Displacement of [3H]-PDBu from protein kinase C Beta-C1B domain ChEMBL. 12941324
Ki (binding) = 2820 nM Displacement of [3H]-PDBu from protein kinase C gamma-C1B domain ChEMBL. 12941324
Ki (binding) = 2820 nM Displacement of [3H]-PDBu from protein kinase C gamma-C1B domain ChEMBL. 12941324
Ki (binding) = 4580 nM Displacement of [3H]-PDBu from protein kinase C Alpha-C1A domain ChEMBL. 12941324
Ki (binding) = 4580 nM Displacement of [3H]-PDBu from protein kinase C Alpha-C1A domain ChEMBL. 12941324
Ki (binding) = 4690 nM Displacement of [3H]-PDBu from protein kinase C Beta-C1A domain ChEMBL. 12941324
Ki (binding) = 4690 nM Displacement of [3H]-PDBu from protein kinase C Beta-C1A domain ChEMBL. 12941324
Ki (binding) = 5360 nM Displacement of [3H]-PDBu from protein kinase C epsilon-C1A domain ChEMBL. 12941324
Ki (binding) = 5360 nM Displacement of [3H]-PDBu from protein kinase C epsilon-C1A domain ChEMBL. 12941324
Ki (binding) = 5750 nM Displacement of [3H]-PDBu from protein kinase C gamma-C1A domain ChEMBL. 12941324
Ki (binding) = 5750 nM Displacement of [3H]-PDBu from protein kinase C gamma-C1A domain ChEMBL. 12941324
Ki (binding) = 6330 nM Displacement of [3H]-PDBu from protein kinase C Nu-C1A domain ChEMBL. 12941324
Ki (binding) = 6330 nM Displacement of [3H]-PDBu from protein kinase C Nu-C1A domain ChEMBL. 12941324
Ki (binding) > 10000 nM Displacement of [3H]-PDBu from protein kinase C Alpha-C1B domain ChEMBL. 12941324
Ki (binding) > 10000 nM Displacement of [3H]-PDBu from protein kinase C Alpha-C1B domain ChEMBL. 12941324
Ki (binding) = 30300 nM Displacement of [3H]-PDBu from protein kinase C Delta-C1A domain ChEMBL. 12941324
Ki (binding) = 30300 nM Displacement of [3H]-PDBu from protein kinase C Delta-C1A domain ChEMBL. 12941324

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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