Detailed information for compound 56224

Basic information

Technical information
  • TDR Targets ID: 56224
  • Name: [(2S)-1-hydroxy-3-(4-methyl-3-propan-2-ylpent anoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylp ent-2-enoate
  • MW: 370.523 | Formula: C21H38O5
  • H donors: 1 H acceptors: 3 LogP: 5.21 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](OC(=O)C=C(C(C)C)C(C)C)COC(=O)CC(C(C)C)C(C)C
  • InChi: 1S/C21H38O5/c1-13(2)18(14(3)4)9-20(23)25-12-17(11-22)26-21(24)10-19(15(5)6)16(7)8/h10,13-18,22H,9,11-12H2,1-8H3/t17-/m0/s1
  • InChiKey: OKIBGIFZZLLBIL-KRWDZBQOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1S)-1-(hydroxymethyl)-2-(3-isopropyl-4-methyl-pentanoyl)oxy-ethyl] 3-isopropyl-4-methyl-pent-2-enoate
  • 3-isopropyl-4-methyl-2-pentenoic acid [(1S)-1-(hydroxymethyl)-2-(3-isopropyl-4-methyl-1-oxopentoxy)ethyl] ester
  • [(2S)-1-hydroxy-3-(4-methyl-3-propan-2-yl-pentanoyl)oxy-propan-2-yl] 4-methyl-3-propan-2-yl-pent-2-enoate
  • 3-isopropyl-4-methyl-pent-2-enoic acid [(1S)-2-hydroxy-1-[(3-isopropyl-4-methyl-pentanoyl)oxymethyl]ethyl] ester
  • 3-isopropyl-4-methylpent-2-enoic acid [(1S)-1-(hydroxymethyl)-2-(3-isopropyl-4-methyl-1-oxopentoxy)ethyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein kinase C, alpha Starlite/ChEMBL References
Bos taurus 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 Calcium-dependent protein kinase C, putative 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
Schistosoma japonicum Protein kinase C alpha type, putative 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
Echinococcus multilocularis RNA directed DNA polymerase 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
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_129482 All targets in OG5_129482
Echinococcus multilocularis telomerase reverse transcriptase subunit 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, brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus granulosus protein kinase C gamma type 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Brugia malayi Protein kinase c protein 2 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
Schistosoma japonicum Protein kinase C gamma type, putative 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
Echinococcus multilocularis serine threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis protein kinase c epsilon type Protein kinase C alpha   672 aa 661 aa 44.8 %
Onchocerca volvulus Protein kinase C alpha   672 aa 647 aa 66.0 %
Schistosoma mansoni atypical protein kinase C Protein kinase C alpha   672 aa 580 aa 36.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica DNA repair and recombination protein, putative 0.1026 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.1026 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.1026 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0605 0.796
Echinococcus granulosus RNA directed DNA polymerase 0.0095 0.0605 0.0605
Echinococcus multilocularis serine threonine protein kinase 0.0119 0.0844 0.0844
Echinococcus granulosus Protein kinase C brain isozyme 0.0134 0.0992 0.0992
Brugia malayi Probable ATP-dependent helicase DHX35 0.0063 0.028 0.3288
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.1026 1 0.5
Brugia malayi Protein kinase c protein 2 0.0113 0.0788 1
Entamoeba histolytica hypothetical protein, conserved 0.1026 1 0.5
Schistosoma mansoni hypothetical protein 0.1026 1 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0095 0.0605 0.0605
Giardia lamblia Rrm3p helicase 0.1026 1 0.5
Loa Loa (eye worm) hypothetical protein 0.011 0.0753 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.1026 1 0.5
Echinococcus granulosus protein kinase C gamma type 0.0119 0.0844 0.0844
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.1026 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0134 0.0992 0.0992
Echinococcus multilocularis protein kinase c epsilon type 0.0038 0.0031 0.0031
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.1026 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1026 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0134 0.0992 0.0992
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0134 0.0992 0.0992
Echinococcus granulosus protein kinase c epsilon type 0.0038 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0063 0.028 0.3448
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.1026 1 0.5
Loa Loa (eye worm) DEAH box polypeptide 35 0.0063 0.028 0.3448
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0099 0.0641 0.8446
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0095 0.0605 0.0605
Schistosoma mansoni serine/threonine protein kinase 0.0038 0.0031 0.0031
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.1026 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 31.1 nM Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha ChEMBL. 12699375
Ki (binding) = 31.1 nM Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine ChEMBL. 11384235
Ki (binding) = 31.1 nM Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha ChEMBL. 12699375
Ki (binding) = 31.1 nM Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine ChEMBL. 11384235
logP (ADMET) = 5.7 Partition coefficient (logP) ChEMBL. 12699375
logP (ADMET) = 5.71 Partition coefficient (logP) ChEMBL. 11384235

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

2 literature references were collected for this gene.

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