Detailed information for compound 316460

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 692.835 | Formula: C40H52O10
  • H donors: 1 H acceptors: 5 LogP: 5.41 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@@H]1C=C(C)[C@@](C2[C@@]1(C)C1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]3(C([C@]1(C)CC2)C=CCOC3)[C@H](OC(=O)C)C)(O)CC(=C)c1ccccc1
  • InChi: 1S/C40H52O10/c1-23(30-14-11-10-12-15-30)21-40(45)24(2)20-33(48-27(5)42)38(9)32(40)17-18-37(8)31-16-13-19-46-22-39(31,25(3)47-26(4)41)36(50-29(7)44)34(35(37)38)49-28(6)43/h10-16,20,25,31-36,45H,1,17-19,21-22H2,2-9H3/t25-,31?,32?,33-,34+,35?,36+,37+,38-,39-,40+/m1/s1
  • InChiKey: KTLGTZSYLYAMTB-OJCSKBNASA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, shaker-related subfamily, member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel protein Shaker, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative Get druggable targets OG5_127659 All targets in OG5_127659
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit Get druggable targets OG5_127659 All targets in OG5_127659

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus shaker cognate potassium voltage-gated channel, shaker-related subfamily, member 3 575 aa 465 aa 34.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0051 0.4451 0.4451
Schistosoma mansoni voltage-gated potassium channel 0.0104 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0059 0.5303 1
Leishmania major peptidylprolyl isomerase-like protein 0.0059 0.5303 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0043 0.3597 0.3597
Echinococcus granulosus potassium voltage gated channel protein 0.0104 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.3597 0.3597
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0059 0.5303 1
Schistosoma mansoni voltage-gated potassium channel 0.0104 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0051 0.4451 0.4451
Echinococcus multilocularis synaptic glycoprotein sc2 0.0043 0.3597 0.3597
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0043 0.3597 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0059 0.5303 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0059 0.5303 1
Trichomonas vaginalis immunophilin, putative 0.0059 0.5303 1
Brugia malayi Synaptic glycoprotein SC2 0.0043 0.3597 0.3597
Echinococcus multilocularis fk506 binding protein 0.0059 0.5303 0.5303
Echinococcus granulosus synaptic glycoprotein sc2 0.0043 0.3597 0.3597
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0059 0.5303 0.5303
Loa Loa (eye worm) hypothetical protein 0.0104 1 1
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0043 0.3597 0.3597
Loa Loa (eye worm) hypothetical protein 0.0043 0.3597 0.3597
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0059 0.5303 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0059 0.5303 0.5303
Schistosoma mansoni immunophilin 0.0051 0.4451 0.4451
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0059 0.5303 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0059 0.5303 1
Loa Loa (eye worm) FKBP5 protein 0.0059 0.5303 0.5303
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0059 0.5303 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0059 0.5303 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.3597 0.3597
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0059 0.5303 1
Onchocerca volvulus 0.0043 0.3597 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0059 0.5303 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0059 0.5303 0.5303
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0043 0.3597 0.3597
Schistosoma mansoni immunophilin 0.0059 0.5303 0.5303
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0043 0.3597 0.3597
Schistosoma mansoni immunophilin 0.0059 0.5303 0.5303
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0059 0.5303 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0059 0.5303 0.5303
Loa Loa (eye worm) hypothetical protein 0.0051 0.4451 0.4451
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0043 0.3597 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0043 0.3597 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0059 0.5303 0.5303
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0059 0.5303 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0059 0.5303 0.5303
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0059 0.5303 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 1 1
Leishmania major fk506-binding protein 1-like protein 0.0059 0.5303 1
Trichomonas vaginalis fk506-binding protein, putative 0.0059 0.5303 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0059 0.5303 1
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.9524 0.9524
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0059 0.5303 0.5303
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0059 0.5303 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0043 0.3597 0.3597

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 19 nM Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells ChEMBL. 15603971
IC50 (functional) = 19 nM Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells ChEMBL. 15603971
IC50 (functional) = 131 nM Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells ChEMBL. 15603971
IC50 (functional) = 131 nM Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells ChEMBL. 15603971
Ratio (functional) = 1.4 Relative T cell IC50 compared to IC50 for correolide assay ChEMBL. 15603971
Ratio (functional) = 1.4 Relative T cell IC50 compared to IC50 for correolide assay ChEMBL. 15603971

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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