Detailed information for compound 304840

Basic information

Technical information
  • TDR Targets ID: 304840
  • Name: [(4E)-4-ethylidene-2-(hydroxymethyl)-5-oxooxo lan-2-yl]methyl 4-methyl-3-propan-2-ylpentano ate
  • MW: 312.401 | Formula: C17H28O5
  • H donors: 1 H acceptors: 3 LogP: 2.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C/1\CC(OC1=O)(CO)COC(=O)CC(C(C)C)C(C)C
  • InChi: 1S/C17H28O5/c1-6-13-8-17(9-18,22-16(13)20)10-21-15(19)7-14(11(2)3)12(4)5/h6,11-12,14,18H,7-10H2,1-5H3/b13-6+
  • InChiKey: HHBHJZWCTGSGPC-AWNIVKPZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(4E)-4-ethylidene-2-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl]methyl 3-isopropyl-4-methyl-pentanoate
  • 3-isopropyl-4-methylpentanoic acid [(4E)-4-ethylidene-2-(hydroxymethyl)-5-oxo-2-tetrahydrofuranyl]methyl ester
  • [(4E)-4-ethylidene-2-(hydroxymethyl)-5-oxo-oxolan-2-yl]methyl 4-methyl-3-propan-2-yl-pentanoate
  • 3-isopropyl-4-methyl-valeric acid [(4E)-4-ethylidene-5-keto-2-methylol-tetrahydrofuran-2-yl]methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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 mansoni serine/threonine protein kinase 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 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
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 serine threonine protein kinase 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 granulosus RNA directed DNA polymerase 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 telomerase reverse transcriptase subunit 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
Schistosoma mansoni serine/threonine protein kinase 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
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
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
Schistosoma mansoni hypothetical protein 0.0047 0.0036 0.0036
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.014 0.03 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0012 0.0048
Brugia malayi hypothetical protein 0.0155 0.0345 0.1238
Treponema pallidum ribonuclease H (rnhA) 0.0943 0.2594 1
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.0562 0.2168
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.008 0.013 0.0501
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0118 0.0238 0.0855
Schistosoma mansoni phosphoglucomutase 0.0943 0.2594 0.2594
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.0718 0.2387
Brugia malayi Zinc knuckle family protein 0.008 0.013 0.0467
Brugia malayi reverse transcriptase 0.008 0.013 0.0467
Brugia malayi RNase H family protein 0.0943 0.2594 0.9312
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Loa Loa (eye worm) hypothetical protein 0.0049 0.0041 0.0147
Schistosoma mansoni integrin beta subunit 0.059 0.1586 0.1586
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.008 0.013 0.0501
Leishmania major ribonuclease H1, putative 0.0943 0.2594 0.5
Schistosoma mansoni integrin alpha-ps 0.007 0.0101 0.0101
Brugia malayi Zinc knuckle family protein 0.008 0.013 0.0467
Schistosoma mansoni phosphoglucomutase 0.0943 0.2594 0.2594
Schistosoma mansoni hypothetical protein 0.0039 0.0012 0.0012
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Schistosoma mansoni hypothetical protein 0.008 0.013 0.013
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0067 0.0092 0.0355
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Loa Loa (eye worm) hypothetical protein 0.0155 0.0345 0.1238
Loa Loa (eye worm) hypothetical protein 0.0036 0.0005 0.0019
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.008 0.013 0.0501
Brugia malayi hypothetical protein 0.008 0.013 0.0467
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.007 0.025
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.0718 1
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Echinococcus granulosus RNA directed DNA polymerase 0.0128 0.0266 0.1026
Schistosoma mansoni phosphoglucomutase 0.0943 0.2594 0.2594
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0049 0.0042 0.0152
Loa Loa (eye worm) integrin alpha pat-2 0.024 0.0588 0.2111
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.008 0.013 0.0501
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.0718 0.2387
Brugia malayi jmjC domain containing protein 0.0093 0.0168 0.0604
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.0092 0.0092
Brugia malayi Protein kinase c protein 2 0.0057 0.0063 0.0227
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0012 0.0012
Trypanosoma brucei ingi protein (ORF1) 0.1023 0.2823 0.2728
Brugia malayi RNase H family protein 0.0943 0.2594 0.9312
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.014 0.03 0.5
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.008 0.013 0.0501
Schistosoma mansoni integrin alpha-ps 0.0036 0.0005 0.0005
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Echinococcus granulosus ribonuclease H1 0.0943 0.2594 1
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Echinococcus multilocularis integrin alpha ps 0.007 0.0101 0.039
Echinococcus multilocularis RNA directed DNA polymerase 0.0128 0.0266 0.1026
Loa Loa (eye worm) hypothetical protein 0.0086 0.0147 0.0528
Echinococcus granulosus integrin alpha 3 0.012 0.0243 0.0936
Loa Loa (eye worm) hypothetical protein 0.0122 0.0251 0.0901
Trypanosoma cruzi ribonuclease H1, putative 0.0943 0.2594 1
Echinococcus granulosus protein kinase C gamma type 0.0059 0.0071 0.0274
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.0168 0.0649
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0036 0.013
Trypanosoma cruzi ribonuclease H1, putative 0.0943 0.2594 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.0718 0.2387
Loa Loa (eye worm) hypothetical protein 0.0048 0.0037 0.0134
Brugia malayi hypothetical protein 0.0231 0.0562 0.2019
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0015 0.0057
Trypanosoma brucei ribonuclease H1 0.0943 0.2594 0.2497
Schistosoma mansoni hypothetical protein 0.008 0.013 0.013
Trypanosoma brucei RNA helicase, putative 0.3536 1 1
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.008 0.013 0.0501
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.008 0.013 0.0367
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0155 0.0345 0.1238
Echinococcus granulosus Protein kinase C brain isozyme 0.0067 0.0092 0.0355
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.008 0.013 0.0501
Loa Loa (eye worm) hypothetical protein 0.0118 0.0238 0.0855
Schistosoma mansoni integrin alpha 0.0156 0.0347 0.0347
Giardia lamblia Fructose-bisphosphate aldolase 0.0286 0.0718 0.2387
Brugia malayi Kelch motif family protein 0.0155 0.0345 0.1238
Loa Loa (eye worm) integrin beta-2 0.101 0.2786 1
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.008 0.013 0.0501
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0012 0.0048
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.008 0.013 0.0501
Brugia malayi Integrin alpha pat-2 precursor 0.0156 0.0347 0.1245
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.0718 0.2387
Brugia malayi reverse transcriptase 0.008 0.013 0.0467
Echinococcus multilocularis integrin beta 2 0.0745 0.2029 0.7822
Echinococcus granulosus integrin alpha ps 0.007 0.0101 0.039
Schistosoma mansoni serine/threonine protein kinase 0.0147 0.0321 0.0321
Echinococcus multilocularis integrin alpha 3 0.012 0.0243 0.0936
Echinococcus multilocularis integrin alpha ps 0.007 0.0101 0.039
Trichomonas vaginalis ribonuclease H1, putative 0.0943 0.2594 1
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.008 0.013 0.0501
Echinococcus multilocularis serine threonine protein kinase 0.0059 0.0071 0.0274
Echinococcus granulosus jumonji domain containing protein 0.004 0.0015 0.0057
Loa Loa (eye worm) hypothetical protein 0.0055 0.0058 0.0209
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Giardia lamblia Ribonuclease H 0.0943 0.2594 1
Echinococcus multilocularis ribonuclease H1 0.0943 0.2594 1
Echinococcus granulosus integrin beta 2 0.0745 0.2029 0.7822
Onchocerca volvulus Ribonuclease H1 homolog 0.0943 0.2594 1
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.008 0.013 0.0501
Echinococcus granulosus KRAB A domain containing protein 0.008 0.013 0.0501
Loa Loa (eye worm) hypothetical protein 0.0231 0.0562 0.2019
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.0718 0.2387
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.0718 0.2387
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.0718 0.2387
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.1023 0.2823 0.2728
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.0718 1
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.008 0.013 0.0501
Brugia malayi RNase H family protein 0.0943 0.2594 0.9312
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0128 0.0266 0.1026
Toxoplasma gondii ribonuclease HI protein 0.0943 0.2594 0.5
Schistosoma mansoni scy1(yeast) protein kinase-like 0.008 0.013 0.013
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Trypanosoma brucei unspecified product 0.1023 0.2823 0.2728
Onchocerca volvulus 0.008 0.013 0.0367
Brugia malayi hypothetical protein 0.0039 0.0012 0.0044
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.008 0.013 0.0501
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.0718 0.2387
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.0562 0.2168
Onchocerca volvulus 0.008 0.013 0.0367
Brugia malayi Pao retrotransposon peptidase family protein 0.008 0.013 0.0467
Brugia malayi hypothetical protein 0.008 0.013 0.0467
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0113 0.0113
Schistosoma mansoni survival motor neuron protein 0.0047 0.0036 0.0036
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0943 0.2594 0.5
Schistosoma mansoni protein kinase 0.008 0.013 0.013
Brugia malayi hypothetical protein 0.008 0.013 0.0467
Brugia malayi reverse transcriptase 0.008 0.013 0.0467
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.0168 0.0649
Trypanosoma brucei ingi protein (ORF1) 0.1023 0.2823 0.2728
Brugia malayi Integrin beta pat-3 precursor 0.101 0.2786 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.014 0.03 1
Brugia malayi hypothetical protein 0.008 0.013 0.0467
Trypanosoma brucei hypothetical protein, conserved 0.1023 0.2823 0.2728

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 138 nM Binding Affinity against protein kinase C alpha ChEMBL. 10715158
Ki (binding) = 138 nM Binding Affinity against protein kinase C alpha ChEMBL. 10715158

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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