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

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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