Detailed information for compound 974044

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.378 | Formula: C22H19F3O6
  • H donors: 1 H acceptors: 3 LogP: 3.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=C\1/CC(OC1=O)(CO)COC(=O)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C22H19F3O6/c1-29-18-8-2-14(3-9-18)10-16-11-21(12-26,31-20(16)28)13-30-19(27)15-4-6-17(7-5-15)22(23,24)25/h2-10,26H,11-13H2,1H3/b16-10-
  • InChiKey: SWFSVQVZKSYKNO-YBEGLDIGSA-N  


Substructure search Similarity search

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
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 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_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 RNA directed DNA polymerase 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
Loa Loa (eye worm) hypothetical protein 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 gamma type 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
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 serine threonine 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
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
Schistosoma japonicum Protein kinase C alpha type, putative 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
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 transient receptor potential channel 0.0065 0.0621 0.3976
Chlamydia trachomatis phenylalanine--tRNA ligase subunit alpha 0.0707 0.7895 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0297 0.1901
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.0148 0.1563 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0261 0.1671
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3529 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0067 0.0639 0.4091
Echinococcus multilocularis transient receptor potential gamma protein 0.0099 0.0999 0.0999
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.0707 0.7895 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0297 0.0842
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0037 0.0298 0.0298
Onchocerca volvulus 0.0037 0.0297 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0584 0.3738
Echinococcus granulosus protein kinase c iota type 0.0018 0.0083 0.0529
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0261 0.1671
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0261 0.1671
Schistosoma mansoni hypothetical protein 0.0033 0.0261 0.1671
Loa Loa (eye worm) hypothetical protein 0.0055 0.0505 0.3233
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0261 0.1671
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0261 0.1671
Schistosoma mansoni atypical protein kinase C 0.0018 0.0083 0.0529
Echinococcus multilocularis short transient receptor potential channel 6 0.0065 0.0621 0.0621
Trichomonas vaginalis esterase, putative 0.0037 0.0297 0.0842
Brugia malayi protein kinase C II. 0.0019 0.01 0.0639
Schistosoma mansoni transient receptor potential channel 0.0065 0.0621 0.3976
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.1078 0.6899
Loa Loa (eye worm) hypothetical protein 0.0037 0.0297 0.1901
Echinococcus granulosus short transient receptor potential channel 6 0.0065 0.0621 0.3976
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0148 0.1563 0.4428
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0297 0.1901
Loa Loa (eye worm) hypothetical protein 0.0037 0.0297 0.1901
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.07 0.4479
Echinococcus granulosus phenylalanyl tRNA synthetase 0.0043 0.037 0.2364
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3529 1
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0148 0.1563 1
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0148 0.1563 1
Echinococcus multilocularis GPCR, family 2 0.0033 0.0261 0.0261
Schistosoma mansoni transient receptor potential channel 4 0.0099 0.0999 0.6394
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0297 0.1901
Echinococcus granulosus short transient receptor potential channel 6 0.0065 0.0621 0.3976
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0048 0.0423 0.0423
Echinococcus granulosus transient receptor potential ion channel A 0.0095 0.0962 0.6156
Schistosoma mansoni hypothetical protein 0.0033 0.0261 0.1671
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0322 0.3529 1
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0148 0.1563 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0322 0.3529 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0297 0.0842
Schistosoma mansoni hypothetical protein 0.0033 0.0261 0.1671
Brugia malayi Protein kinase c protein 2 0.0057 0.0525 0.3359
Brugia malayi Transient-receptor-potential like protein 0.0037 0.0298 0.1908
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0105 0.1076 0.57
Treponema pallidum fructose-bisphosphate aldolase 0.0322 0.3529 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0261 0.0261
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0043 0.037 0.2364
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0233 0.2529 0.2937
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.0148 0.1563 1
Echinococcus multilocularis protein kinase c iota type 0.0018 0.0083 0.0083
Schistosoma mansoni hypothetical protein 0.0072 0.07 0.4479
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0019 0.01 0.0639
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3529 1
Echinococcus multilocularis protein kinase c epsilon type 0.0019 0.01 0.01
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0297 0.0297
Echinococcus granulosus GPCR family 2 0.0033 0.0261 0.1671
Loa Loa (eye worm) hypothetical protein 0.0037 0.0297 0.1901
Brugia malayi phenylalanyl-tRNA synthetase, mitochondrial precursor, putative 0.0043 0.037 0.2364
Brugia malayi beta-lactamase 0.0037 0.0297 0.1901
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0297 0.1901
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0261 0.1671
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0148 0.1563 0.4428
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3529 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0065 0.0621 0.0621
Loa Loa (eye worm) phenylalanyl-tRNA synthetase 0.0043 0.037 0.2364
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0297 0.0842
Echinococcus granulosus TRP transient receptor potential channel 0.0037 0.0298 0.1908
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0148 0.1563 1
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0043 0.037 0.1047
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0297 0.0842
Echinococcus multilocularis phenylalanyl tRNA synthetase 0.0043 0.037 0.037
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0157 0.1664 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0423 0.2704
Brugia malayi beta-lactamase family protein 0.0037 0.0297 0.1901
Echinococcus granulosus transient receptor potential gamma protein 0.0099 0.0999 0.6394
Echinococcus granulosus protein kinase c epsilon type 0.0019 0.01 0.0639
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.0639 0.4091
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3529 1
Echinococcus multilocularis serine threonine protein kinase 0.0059 0.0557 0.0557
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0049 0.0442 0.283
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0043 0.037 0.0572
Schistosoma mansoni phenylalanyl-tRNA synthetase mitochondrial 0.0043 0.037 0.2364
Brugia malayi beta-lactamase family protein 0.0037 0.0297 0.1901
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3529 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0297 0.1901
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0297 0.1901
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.0639 0.4091
Loa Loa (eye worm) hypothetical protein 0.0037 0.0297 0.1901
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.0148 0.1563 0.1563
Toxoplasma gondii Ferredoxin-fold anticodon binding domain-containing protein 0.0043 0.037 0.2364
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0105 0.1078 0.6899
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.1078 0.6899
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0043 0.037 0.0572
Echinococcus multilocularis transient receptor potential ion channel A 0.0095 0.0962 0.0962
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3529 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0261 0.167
Echinococcus granulosus RNA directed DNA polymerase 0.0048 0.0423 0.2704
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3529 1
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0043 0.037 0.1047
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.1078 0.6899
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0707 0.7895 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1563 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0297 0.1901
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0148 0.1563 1
Onchocerca volvulus 0.0037 0.0297 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.0999 0.6394
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0297 0.0842
Echinococcus multilocularis RNA directed DNA polymerase 0.0048 0.0423 0.0423
Loa Loa (eye worm) hypothetical protein 0.0037 0.0298 0.1908
Loa Loa (eye worm) hypothetical protein 0.0037 0.0297 0.1901
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0157 0.1664 0.1799
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0148 0.1563 1
Echinococcus granulosus protein kinase C gamma type 0.0059 0.0557 0.3562
Onchocerca volvulus 0.0037 0.0297 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.01 0.0639
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.0148 0.1563 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0322 0.3529 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0157 0.1664 0.1799
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0067 0.0639 0.0639
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.0707 0.7895 0.5
Schistosoma mansoni transient receptor potential channel 0.0099 0.0999 0.6394
Schistosoma mansoni hypothetical protein 0.0033 0.0261 0.1671
Loa Loa (eye worm) beta-lactamase 0.0037 0.0297 0.1901
Loa Loa (eye worm) hypothetical protein 0.0072 0.07 0.4479
Toxoplasma gondii ABC1 family protein 0.0037 0.0297 0.1901

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 149.4 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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