Detailed information for compound 976204

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.415 | Formula: C21H25F3O5
  • H donors: 1 H acceptors: 3 LogP: 5.21 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC/C=C\1/CC(OC1=O)(CO)COC(=O)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C21H25F3O5/c1-2-3-4-5-6-7-16-12-20(13-25,29-19(16)27)14-28-18(26)15-8-10-17(11-9-15)21(22,23)24/h7-11,25H,2-6,12-14H2,1H3/b16-7-
  • InChiKey: AUFRJRJMEKJNIC-APSNUPSMSA-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
Mus musculus protein kinase C, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Protein kinase C, brain isozyme 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 RNA directed DNA polymerase 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
Schistosoma japonicum Protein kinase C alpha type, putative 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
Loa Loa (eye worm) hypothetical protein 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
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) 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 granulosus protein kinase C gamma type 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 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
Echinococcus multilocularis serine threonine protein kinase 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 Calcium-dependent protein kinase C, putative 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 japonicum IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing 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

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
Plasmodium vivax sulfate transporter, putative 0.0035 0.0108 0.5
Loa Loa (eye worm) hypothetical protein 0.0536 0.3211 0.424
Echinococcus multilocularis RNA directed DNA polymerase 0.0048 0.0186 0.0246
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1237 0.7561 0.9662
Schistosoma mansoni carbonic anhydrase-related 0.0536 0.3211 0.4103
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1237 0.7561 1
Echinococcus granulosus protein kinase c epsilon type 0.0019 0.0009 0.0012
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.0305 0.0389
Echinococcus multilocularis carbonic anhydrase 0.0536 0.3211 0.4247
Echinococcus granulosus carbonic anhydrase 0.0536 0.3211 0.4247
Schistosoma mansoni hypothetical protein 0.0536 0.3211 0.4103
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.016 0.007
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0076 0.036 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.016 0.007
Echinococcus multilocularis serine threonine protein kinase 0.0059 0.0259 0.0343
Schistosoma mansoni hypothetical protein 0.0361 0.2128 0.2719
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1237 0.7561 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1237 0.7561 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0696 0.4208 0.6505
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0049 0.0197 0.0248
Schistosoma mansoni hypothetical protein 0.0361 0.2128 0.2719
Plasmodium falciparum carbonic anhydrase 0.0536 0.3211 1
Trichomonas vaginalis conserved hypothetical protein 0.1631 1 1
Echinococcus granulosus dynactin 5 p25 0.0076 0.036 0.0476
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0838 0.5083 0.7912
Schistosoma mansoni carbonic anhydrase 0.0536 0.3211 0.4103
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1047 0.6382 1
Toxoplasma gondii hypothetical protein 0.0536 0.3211 1
Chlamydia trachomatis sulfate transporter 0.0035 0.0108 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0536 0.3211 0.424
Loa Loa (eye worm) hypothetical protein 0.0055 0.0231 0.0294
Entamoeba histolytica acetyltransferase, putative 0.0076 0.036 0.0261
Schistosoma mansoni carbonic anhydrase 0.128 0.7826 1
Brugia malayi Protein kinase c protein 2 0.0057 0.0242 0.0308
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1237 0.7561 0.9662
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0076 0.036 1
Echinococcus multilocularis carbonic anhydrase 0.0536 0.3211 0.4247
Echinococcus granulosus protein kinase C gamma type 0.0059 0.0259 0.0343
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.0305 0.0389
Echinococcus granulosus carbonic anhydrase 0.0536 0.3211 0.4247
Entamoeba histolytica carbonic anhydrase, putative 0.128 0.7826 1
Onchocerca volvulus Putative sulfate transporter 0.022 0.1254 1
Echinococcus granulosus carbonic anhydrase II 0.1237 0.7561 1
Onchocerca volvulus 0.022 0.1254 1
Echinococcus multilocularis carbonic anhydrase 0.0536 0.3211 0.4247
Loa Loa (eye worm) hypothetical protein 0.0048 0.0186 0.0234
Entamoeba histolytica ankyrin, putative 0.0076 0.036 0.0261
Echinococcus granulosus geminin 0.0361 0.2128 0.2815
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0536 0.3211 0.424
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.016 0.007
Loa Loa (eye worm) hypothetical protein 0.1172 0.7158 0.9466
Echinococcus multilocularis protein kinase c epsilon type 0.0019 0.0009 0.0012
Mycobacterium leprae Probable transmembrane transport protein 0.0254 0.1465 0.15
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1237 0.7561 1
Loa Loa (eye worm) hypothetical protein 0.0536 0.3211 0.424
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0009 0.0012
Echinococcus multilocularis carbonic anhydrase II 0.1237 0.7561 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0536 0.3211 0.424
Mycobacterium ulcerans carbonic anhydrase 0.128 0.7826 0.7802
Echinococcus multilocularis geminin 0.0361 0.2128 0.2815
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0067 0.0305 0.0403
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0536 0.3211 0.424
Echinococcus granulosus carbonic anhydrase 0.0536 0.3211 0.4247
Mycobacterium ulcerans transferase 0.0073 0.0342 0.0237
Echinococcus granulosus RNA directed DNA polymerase 0.0048 0.0186 0.0246
Mycobacterium ulcerans hypothetical protein 0.0043 0.016 0.0053
Schistosoma mansoni carbonic anhydrase-related 0.0536 0.3211 0.4103
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.128 0.7826 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0536 0.3211 0.424
Schistosoma mansoni carbonic anhydrase-related 0.0536 0.3211 0.4103
Echinococcus granulosus Protein kinase C brain isozyme 0.0067 0.0305 0.0403
Leishmania major carbonic anhydrase family protein, putative 0.128 0.7826 1
Leishmania major carbonic anhydrase-like protein 0.1237 0.7561 0.9655
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0076 0.036 0.0322
Trichomonas vaginalis conserved hypothetical protein 0.1631 1 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0048 0.0186 0.0246
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0254 0.1465 0.2097
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1237 0.7561 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1237 0.7561 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0536 0.3211 0.424
Trypanosoma brucei carbonic anhydrase-like protein 0.1237 0.7561 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 55.7 nM Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting ChEMBL. 18698758

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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