Detailed information for compound 72657

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.711 | Formula: C31H48O3
  • H donors: 0 H acceptors: 2 LogP: 10.32 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCCC(CCCC(C)C)C)CCCC(CCC12OC2(C)C(=O)c2c(C1=O)cccc2)C
  • InChi: 1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-19,22-25H,9-17,20-21H2,1-6H3
  • InChiKey: SIMSLAZXHHEKKY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0096 0.0419 0.0534
Onchocerca volvulus 0.0096 0.0419 0.0876
Echinococcus granulosus acetylcholinesterase 0.0133 0.0905 0.0905
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0295 0.3037 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0072 0.0101 0.0129
Loa Loa (eye worm) AGC/NDR protein kinase 0.0072 0.0101 0.0129
Loa Loa (eye worm) hypothetical protein 0.0133 0.0905 0.1155
Echinococcus multilocularis serine threonine protein kinase 0.0255 0.2506 0.2506
Echinococcus granulosus fatty acid amide hydrolase 1 0.0535 0.6196 0.6196
Loa Loa (eye worm) hypothetical protein 0.0315 0.3303 0.4213
Echinococcus granulosus carboxylesterase 5A 0.0133 0.0905 0.0905
Schistosoma mansoni serine/threonine protein kinase 0.0072 0.0101 0.0164
Brugia malayi Hr1 repeat family protein 0.0072 0.0101 0.0129
Echinococcus multilocularis protein kinase c iota type 0.0123 0.0774 0.0774
Echinococcus multilocularis RNA directed DNA polymerase 0.0175 0.1462 0.1462
Loa Loa (eye worm) hypothetical protein 0.0315 0.3303 0.4213
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0072 0.0101 0.0101
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0096 0.0413 0.0413
Echinococcus granulosus protein kinase c iota type 0.0123 0.0774 0.0774
Echinococcus multilocularis glycogen phosphorylase 0.0106 0.0548 0.0548
Loa Loa (eye worm) tyrosinase 1 0.0096 0.0419 0.0534
Schistosoma mansoni serine/threonine protein kinase 0.0072 0.0101 0.0164
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0072 0.0101 0.0101
Onchocerca volvulus Glycogen phosphorylase homolog 0.0106 0.0548 0.1283
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0295 0.3037 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0175 0.1462 0.1462
Loa Loa (eye worm) hypothetical protein 0.0096 0.0419 0.0534
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0295 0.3037 1
Mycobacterium ulcerans short chain dehydrogenase 0.0576 0.6743 1
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0096 0.0419 0.0534
Schistosoma mansoni amidase 0.0535 0.6196 1
Echinococcus multilocularis protein kinase c epsilon type 0.0209 0.1905 0.1905
Trichomonas vaginalis glycogen phosphorylase, putative 0.0106 0.0548 0.1579
Schistosoma mansoni hypothetical protein 0.0078 0.0177 0.0285
Plasmodium falciparum lysophospholipase, putative 0.0295 0.3037 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0419 0.0534
Plasmodium falciparum esterase, putative 0.0295 0.3037 1
Brugia malayi carbohydrate phosphorylase 0.0106 0.0548 0.0699
Echinococcus granulosus fatty acid amide hydrolase 1 0.0535 0.6196 0.6196
Loa Loa (eye worm) hypothetical protein 0.0366 0.3975 0.5071
Brugia malayi Protein kinase domain containing protein 0.0072 0.0101 0.0129
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0072 0.0101 0.0129
Loa Loa (eye worm) carboxylesterase 0.0133 0.0905 0.1155
Entamoeba histolytica glycogen phosphorylase, putative 0.0106 0.0548 0.152
Brugia malayi Protein kinase domain containing protein 0.0072 0.0101 0.0129
Loa Loa (eye worm) hypothetical protein 0.0175 0.1462 0.1865
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0096 0.0413 0.0413
Schistosoma mansoni serine/threonine protein kinase 0.0306 0.3179 0.513
Loa Loa (eye worm) ShTK domain-containing protein 0.0096 0.0419 0.0534
Echinococcus granulosus serine:threonine protein kinase N2 0.008 0.0209 0.0209
Echinococcus multilocularis expressed protein 0.0823 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0072 0.0101 0.0101
Schistosoma mansoni serine/threonine kinase 0.0072 0.0101 0.0164
Brugia malayi small heat shock protein 0.0659 0.7839 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.008 0.0209 0.0365
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0209 0.1905 0.243
Echinococcus granulosus Glycosyl transferase family 35 0.0106 0.0548 0.0548
Echinococcus multilocularis serine:threonine protein kinase N2 0.0151 0.114 0.114
Loa Loa (eye worm) hypothetical protein 0.0659 0.7839 1
Giardia lamblia Glycogen phosphorylase 0.0106 0.0548 0.5
Brugia malayi bZIP transcription factor family protein 0.0096 0.0413 0.0527
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Echinococcus granulosus glycogen phosphorylase 0.0106 0.0548 0.0548
Echinococcus granulosus Protein kinase C brain isozyme 0.0306 0.3179 0.3179
Schistosoma mansoni serine/threonine protein kinase 0.0306 0.3179 0.513
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0072 0.0101 0.0101
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0096 0.0419 0.0534
Echinococcus granulosus NDR protein kinase 0.0072 0.0101 0.0101
Onchocerca volvulus 0.0096 0.0419 0.0876
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0072 0.0101 0.0101
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0184 0.1575 0.2009
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0072 0.0101 0.0101
Trypanosoma brucei monoglyceride lipase, putative 0.0295 0.3037 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0096 0.0419 0.0534
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0535 0.6196 0.6196
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0295 0.3037 1
Trichomonas vaginalis conserved hypothetical protein 0.0295 0.3037 1
Mycobacterium ulcerans lysophospholipase 0.0295 0.3037 0.4504
Loa Loa (eye worm) hypothetical protein 0.0535 0.6196 0.7904
Echinococcus granulosus serine:threonine protein kinase N2 0.0072 0.0101 0.0101
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0072 0.0101 0.0101
Loa Loa (eye worm) ShTK domain-containing protein 0.0096 0.0419 0.0534
Brugia malayi Carboxylesterase family protein 0.0133 0.0905 0.1155
Echinococcus granulosus RNA directed DNA polymerase 0.0175 0.1462 0.1462
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Brugia malayi Protein kinase c protein 2 0.0235 0.2248 0.2867
Plasmodium vivax PST-A protein 0.0295 0.3037 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.0905 0.1461
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0065 0 0.5
Schistosoma mansoni atypical protein kinase C 0.0123 0.0774 0.1249
Loa Loa (eye worm) hypothetical protein 0.0133 0.0905 0.1155
Loa Loa (eye worm) AGC/AKT protein kinase 0.0072 0.0101 0.0129
Mycobacterium tuberculosis Probable oxidoreductase 0.0576 0.6743 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0072 0.0101 0.0129
Schistosoma mansoni serine/threonine protein kinase 0.0072 0.0101 0.0164
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0535 0.6196 0.6196
Echinococcus granulosus acetylcholinesterase 0.0133 0.0905 0.0905
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0295 0.3037 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0306 0.3179 0.3179
Toxoplasma gondii AGC kinase 0.0072 0.0101 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0133 0.0905 0.0905
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0295 0.3037 1
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Echinococcus multilocularis jun protein 0.0096 0.0413 0.0413
Loa Loa (eye worm) hypothetical protein 0.0227 0.2135 0.2723
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Loa Loa (eye worm) hypothetical protein 0.0387 0.4254 0.5426
Brugia malayi Protein kinase domain containing protein 0.0072 0.0101 0.0129
Trypanosoma brucei monoglyceride lipase, putative 0.0295 0.3037 1
Echinococcus granulosus protein kinase C gamma type 0.0255 0.2506 0.2506
Echinococcus multilocularis glycogen phosphorylase 0.0106 0.0548 0.0548
Trypanosoma brucei rac serine-threonine kinase, putative 0.0072 0.0101 0.0334
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0295 0.3037 1
Schistosoma mansoni tyrosinase precursor 0.0096 0.0419 0.0676
Schistosoma mansoni serine/threonine protein kinase 0.0072 0.0101 0.0164
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0072 0.0101 0.0129
Echinococcus multilocularis Glycosyl transferase, family 35 0.0106 0.0548 0.0548
Loa Loa (eye worm) acetylcholinesterase 1 0.0133 0.0905 0.1155
Chlamydia trachomatis glycogen phosphorylase 0.0106 0.0548 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0295 0.3037 1
Echinococcus granulosus jun protein 0.0096 0.0413 0.0413
Echinococcus multilocularis acetylcholinesterase 0.0133 0.0905 0.0905
Brugia malayi protein kinase C II. 0.0209 0.1905 0.243
Onchocerca volvulus 0.0096 0.0419 0.0876
Brugia malayi ShTK domain containing protein 0.0096 0.0419 0.0534
Plasmodium falciparum lysophospholipase, putative 0.0295 0.3037 1
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Echinococcus granulosus glycogen phosphorylase 0.0106 0.0548 0.0548
Onchocerca volvulus 0.0096 0.0419 0.0876
Echinococcus multilocularis serine:threonine protein kinase 38 0.0072 0.0101 0.0101
Mycobacterium tuberculosis Possible lysophospholipase 0.0295 0.3037 0.4504
Schistosoma mansoni jun-related protein 0.0078 0.0177 0.0285
Plasmodium falciparum lysophospholipase, putative 0.0295 0.3037 1
Schistosoma mansoni glycogen phosphorylase 0.0106 0.0548 0.0884
Brugia malayi amidase 0.0535 0.6196 0.7904
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Schistosoma mansoni glycogen phosphorylase 0.0106 0.0548 0.0884
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0072 0.0101 0.0129
Brugia malayi Carboxylesterase family protein 0.0133 0.0905 0.1155
Brugia malayi hypothetical protein 0.0075 0.0142 0.0181
Mycobacterium ulcerans hypothetical protein 0.0295 0.3037 0.4504
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0295 0.3037 1
Schistosoma mansoni serine/threonine protein kinase 0.0209 0.1905 0.3074
Entamoeba histolytica glycogen phosphorylase, putative 0.0106 0.0548 0.152
Brugia malayi p70 ribosomal S6 kinase beta 0.0072 0.0101 0.0129
Leishmania major monoglyceride lipase, putative 0.0295 0.3037 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0535 0.6196 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0295 0.3037 1
Echinococcus multilocularis acetylcholinesterase 0.0133 0.0905 0.0905
Brugia malayi Common central domain of tyrosinase family protein 0.0096 0.0419 0.0534
Schistosoma mansoni tyrosinase precursor 0.0096 0.0419 0.0676
Onchocerca volvulus 0.0315 0.3303 1
Echinococcus granulosus protein kinase c epsilon type 0.0209 0.1905 0.1905
Loa Loa (eye worm) glycogen phosphorylase 0.0106 0.0548 0.0699
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Trichomonas vaginalis glycogen phosphorylase, putative 0.0106 0.0548 0.1579
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0065 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0295 0.3037 1
Trichomonas vaginalis AGC family protein kinase 0.0072 0.0101 0.0069
Loa Loa (eye worm) hypothetical protein 0.0093 0.0379 0.0483
Loa Loa (eye worm) hypothetical protein 0.0315 0.3303 0.4213

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) 0 uM Apparent kinetic constant of the compound; ND-Not Determined ChEMBL. 2342073
Km (binding) = 30 uM Km value of the compound at Vitamin K epoxide reductase ChEMBL. 2342073
Km (binding) = 30 uM Km value of the compound at Vitamin K epoxide reductase ChEMBL. 2342073
Vmax (binding) = 2.1 pM s-1 mg-1 Vmax value of the compound at Vitamin K epoxide reductase ChEMBL. 2342073
Vmax (binding) = 2.1 pM s-1 mg-1 Vmax value of the compound at Vitamin K epoxide reductase ChEMBL. 2342073

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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