Detailed information for compound 996886

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.674 | Formula: C29H46O3
  • H donors: 1 H acceptors: 2 LogP: 9.52 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCOc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
  • InChi: 1S/C29H46O3/c1-6-7-8-9-10-11-12-18-32-25-20-24-22(19-23(25)21(2)3)14-15-26-28(24,4)16-13-17-29(26,5)27(30)31/h19-21,26H,6-18H2,1-5H3,(H,30,31)/t26-,28-,29-/m1/s1
  • InChiKey: KOIVLPUPQPICGV-CRXYYGHGSA-N  

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
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0162 0.1217 0.1235
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0162 0.1217 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1174 0.9858 1
Trichomonas vaginalis fk506-binding protein, putative 0.0162 0.1217 0.1235
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0162 0.1217 0.1235
Loa Loa (eye worm) hypothetical protein 0.1015 0.8498 0.8621
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0162 0.1217 0.1235
Schistosoma mansoni immunophilin 0.1191 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1174 0.9858 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1174 0.9858 1
Trichomonas vaginalis immunophilin, putative 0.1174 0.9858 1
Onchocerca volvulus 0.0162 0.1217 0.9847
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0162 0.1217 0.5
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0162 0.1217 0.5
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0162 0.1217 0.1235
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1029 0.8621 0.8621
Echinococcus multilocularis fk506 binding protein 0.1174 0.9858 0.9858
Trichomonas vaginalis conserved hypothetical protein 0.0162 0.1217 0.1235
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0162 0.1217 0.1235
Echinococcus multilocularis 0.0162 0.1217 0.1217
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0178 0.136 0.136
Schistosoma mansoni immunophilin 0.1191 1 1
Schistosoma mansoni hypothetical protein 0.0162 0.1217 0.1217
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0162 0.1217 0.1217
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0162 0.1217 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1174 0.9858 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0162 0.1217 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.1174 0.9858 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1174 0.9858 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1174 0.9858 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1174 0.9858 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1174 0.9858 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1174 0.9858 1
Echinococcus granulosus FK506 binding protein 2 0.0162 0.1217 0.1217
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1191 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1174 0.9858 0.9858
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0162 0.1217 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0162 0.1217 0.1235
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0162 0.1217 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1177 0.9877 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0162 0.1217 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0162 0.1217 0.1235
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1174 0.9858 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1174 0.9858 1
Schistosoma mansoni immunophilin 0.1029 0.8621 0.8621
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1029 0.8621 0.8621
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0162 0.1217 0.1235
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1174 0.9858 1
Onchocerca volvulus 0.0164 0.1236 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1174 0.9858 0.9978
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1191 1 1
Leishmania major fk506-binding protein 1-like protein 0.1174 0.9858 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1174 0.9858 1
Trichomonas vaginalis conserved hypothetical protein 0.0162 0.1217 0.1235
Trichomonas vaginalis fk506 binding protein, putative 0.0162 0.1217 0.1235
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0162 0.1217 0.5
Loa Loa (eye worm) FKBP5 protein 0.1174 0.9858 1
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0162 0.1217 0.1235
Loa Loa (eye worm) hypothetical protein 0.0162 0.1217 0.1235
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1174 0.9858 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1174 0.9858 0.9858
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1174 0.9858 1
Schistosoma mansoni fk506 binding protein 0.0162 0.1217 0.1217
Trichomonas vaginalis fk506-binding protein, putative 0.0162 0.1217 0.1235
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0162 0.1217 0.1235
Trichomonas vaginalis fk506-binding protein, putative 0.1174 0.9858 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1191 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 81.8 % Channel opening activity at human BKalpha channel expressed in CHOK1 cells assessed as ionic current amplitude at 30 uM at holding potential of -90 mV by population patch clamp technique relative to untreated control ChEMBL. 18789860

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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