Detailed information for compound 1008741

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.34 | Formula: C21H27BrO5
  • H donors: 1 H acceptors: 3 LogP: 4.86 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(C(=O)OCC1(CO)OC(=O)/C(=C\c2ccc(cc2)Br)/C1)CC
  • InChi: 1S/C21H27BrO5/c1-3-5-6-16(4-2)19(24)26-14-21(13-23)12-17(20(25)27-21)11-15-7-9-18(22)10-8-15/h7-11,16,23H,3-6,12-14H2,1-2H3/b17-11-
  • InChiKey: QLXMJKAROKOWGA-BOPFTXTBSA-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
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
Echinococcus multilocularis telomerase reverse transcriptase subunit 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) AGC/PKC/ALPHA 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
Schistosoma japonicum Calcium-dependent protein kinase C, putative 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
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 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
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
Echinococcus multilocularis Protein kinase C, brain isozyme 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 RNA directed DNA polymerase 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 granulosus protein kinase C gamma type 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
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
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.1534 1
Echinococcus granulosus protein kinase c epsilon type 0.0019 0.0458 0.0631
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Entamoeba histolytica hypothetical protein 0.0037 0.1234 0.893
Echinococcus multilocularis protein kinase c epsilon type 0.0019 0.0458 0.0631
Schistosoma mansoni serine/threonine protein kinase 0.001 0.0067 0.0092
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.1534 1
Echinococcus multilocularis serine:threonine protein kinase 38 0.001 0.0067 0.0092
Echinococcus multilocularis RNA directed DNA polymerase 0.0048 0.1723 0.2372
Brugia malayi hypothetical protein 0.0037 0.1234 0.1916
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0147 0.6156 0.8476
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.001 0.0067 0.0109
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.1235 0.1918
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.247 0.3947
Echinococcus granulosus NDR protein kinase 0.001 0.0067 0.0092
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.1235 0.17
Echinococcus multilocularis tar DNA binding protein 0.0064 0.247 0.3401
Entamoeba histolytica hypothetical protein 0.0037 0.1234 0.893
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.1534 0.2112
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0147 0.6156 0.8476
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.1235 0.7975
Echinococcus granulosus tar DNA binding protein 0.0064 0.247 0.3401
Echinococcus granulosus transcription factor btf3 0.0036 0.1188 0.1636
Mycobacterium ulcerans beta-lactamase 0.0037 0.1235 0.5
Loa Loa (eye worm) ICD-1 protein 0.0036 0.1188 0.193
Schistosoma mansoni tar DNA-binding protein 0.0064 0.247 0.3401
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.1235 0.17
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1235 0.7975
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.001 0.0067 0.0109
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.1235 0.17
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.001 0.0067 0.0092
Loa Loa (eye worm) hypothetical protein 0.0055 0.2047 0.3326
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.2573 0.3543
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Schistosoma mansoni serine/threonine kinase 0.001 0.0067 0.0092
Schistosoma mansoni neuropeptide receptor 0.0111 0.4523 0.6228
Echinococcus granulosus RNA directed DNA polymerase 0.0048 0.1723 0.2372
Brugia malayi beta-NAC-like protein 0.0036 0.1188 0.1841
Loa Loa (eye worm) AGC/PKN protein kinase 0.001 0.0067 0.0109
Loa Loa (eye worm) hypothetical protein 0.0037 0.1235 0.2006
Mycobacterium ulcerans hypothetical protein 0.0037 0.1235 0.5
Schistosoma mansoni serine/threonine protein kinase 0.001 0.0067 0.0092
Onchocerca volvulus 0.0037 0.1235 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.1534 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1235 0.2006
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.1235 1
Entamoeba histolytica hypothetical protein 0.0037 0.1234 0.893
Schistosoma mansoni hypothetical protein 0.0172 0.7263 1
Loa Loa (eye worm) acetyltransferase 0.0147 0.6156 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.1234 0.1699
Loa Loa (eye worm) hypothetical protein 0.0048 0.1723 0.2799
Echinococcus multilocularis serine:threonine protein kinase N2 0.001 0.0067 0.0092
Schistosoma mansoni tar DNA-binding protein 0.0064 0.247 0.3401
Echinococcus multilocularis serine threonine protein kinase 0.0059 0.2249 0.3096
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.1235 0.5
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1235 0.7975
Echinococcus multilocularis protein kinase c iota type 0.0018 0.0391 0.0538
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.001 0.0067 0.0109
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0067 0.2573 0.3543
Schistosoma mansoni serine/threonine protein kinase 0.001 0.0067 0.0092
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.1534 1
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.1374 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.001 0.0067 0.0109
Schistosoma mansoni hypothetical protein 0.0037 0.1234 0.1699
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.1235 0.17
Loa Loa (eye worm) hypothetical protein 0.0037 0.1235 0.2006
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.001 0.0067 0.0092
Brugia malayi RNA binding protein 0.0064 0.247 0.3947
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.1188 0.7657
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1235 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.247 0.3401
Trypanosoma brucei transcription factor BTF3, putative 0.0036 0.1188 0.9597
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.1235 0.5
Echinococcus multilocularis transcription factor btf3 0.0036 0.1188 0.1636
Entamoeba histolytica hypothetical protein 0.0037 0.1234 0.893
Leishmania major hypothetical protein, conserved 0.0037 0.1235 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0048 0.1723 0.2372
Echinococcus granulosus histone acetyltransferase KAT2B 0.0143 0.5973 0.8223
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.2573 0.3543
Echinococcus multilocularis serine:threonine protein kinase N2 0.001 0.0067 0.0092
Brugia malayi beta-lactamase family protein 0.0037 0.1235 0.1918
Loa Loa (eye worm) hypothetical protein 0.0037 0.1235 0.2006
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.001 0.0067 0.0092
Onchocerca volvulus 0.0037 0.1235 1
Brugia malayi protein kinase C II. 0.0019 0.0458 0.0643
Loa Loa (eye worm) RNA binding protein 0.0064 0.247 0.4012
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.1188 0.7657
Echinococcus granulosus serine:threonine protein kinase N2 0.001 0.0067 0.0092
Echinococcus multilocularis geminin 0.0172 0.7263 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Loa Loa (eye worm) AGC/NDR protein kinase 0.001 0.0067 0.0109
Onchocerca volvulus 0.0037 0.1235 1
Echinococcus granulosus geminin 0.0172 0.7263 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.001 0.0067 0.0092
Brugia malayi beta-lactamase family protein 0.0037 0.1235 0.1918
Entamoeba histolytica hypothetical protein 0.0036 0.1188 0.8579
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1235 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.1235 0.2006
Schistosoma mansoni hypothetical protein 0.0172 0.7263 1
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Mycobacterium leprae conserved hypothetical protein 0.0037 0.1235 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.247 0.3401
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.001 0.0067 0.0092
Schistosoma mansoni tar DNA-binding protein 0.0064 0.247 0.3401
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.001 0.0067 0.0092
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.1188 0.7657
Toxoplasma gondii NAC domain-containing protein 0.0036 0.1188 0.7641
Loa Loa (eye worm) hypothetical protein 0.001 0.0067 0.0109
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.1235 0.7975
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.1534 1
Entamoeba histolytica transcription factor BTF3, putative 0.0036 0.1188 0.8579
Echinococcus granulosus neuropeptide receptor 0.0111 0.4523 0.6228
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.247 0.4012
Brugia malayi TAR-binding protein 0.0064 0.247 0.3947
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0458 0.0631
Loa Loa (eye worm) hypothetical protein 0.0037 0.1235 0.2006
Brugia malayi beta-lactamase 0.0037 0.1235 0.1918
Brugia malayi Protein kinase c protein 2 0.0057 0.2125 0.3379
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.1374 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1235 0.2006
Echinococcus multilocularis neuropeptide receptor 0.0111 0.4523 0.6228
Echinococcus granulosus Protein kinase C brain isozyme 0.0067 0.2573 0.3543
Loa Loa (eye worm) beta-lactamase 0.0037 0.1235 0.2006
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Loa Loa (eye worm) TAR-binding protein 0.0064 0.247 0.4012
Mycobacterium leprae Probable lipase LipE 0.0037 0.1235 0.5
Trichomonas vaginalis esterase, putative 0.0037 0.1235 0.7975
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0019 0.0458 0.0745
Toxoplasma gondii ABC1 family protein 0.0037 0.1235 0.7962
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.1234 0.1699
Echinococcus granulosus protein kinase c iota type 0.0018 0.0391 0.0538
Plasmodium vivax hypothetical protein, conserved 0.0037 0.1235 0.1359
Loa Loa (eye worm) AGC/AKT protein kinase 0.001 0.0067 0.0109
Mycobacterium ulcerans lipase LipD 0.0037 0.1235 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0049 0.18 0.2925
Schistosoma mansoni transcription factor btf3 0.0036 0.1188 0.1636
Echinococcus granulosus protein kinase C gamma type 0.0059 0.2249 0.3096
Brugia malayi acetyltransferase, GNAT family protein 0.0147 0.6156 1
Schistosoma mansoni atypical protein kinase C 0.0018 0.0391 0.0538
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.1234 0.1699
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1235 0.7975
Echinococcus multilocularis G protein coupled receptor 139 0.0111 0.4523 0.6228
Schistosoma mansoni serine/threonine protein kinase 0.001 0.0067 0.0092
Trichomonas vaginalis AGC family protein kinase 0.001 0.0067 0.0067
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.1374 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8.5 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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