Detailed information for compound 68987

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.516 | Formula: C25H30N2O6
  • H donors: 1 H acceptors: 2 LogP: 3.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1C[C@@H](OC1=O)CN1CCC(CC1)(O)c1ccc2c(c1)OC(O2)(C)C
  • InChi: 1S/C25H30N2O6/c1-24(2)32-21-9-4-17(14-22(21)33-24)25(29)10-12-26(13-11-25)15-20-16-27(23(28)31-20)18-5-7-19(30-3)8-6-18/h4-9,14,20,29H,10-13,15-16H2,1-3H3/t20-/m0/s1
  • InChiKey: WPQAJPSEELZYJU-FQEVSTJZSA-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
Homo sapiens sigma non-opioid intracellular receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
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
Schistosoma mansoni hypothetical protein 0.017 0.0741 0.0741
Plasmodium vivax subtilisin-like protease 2, putative 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Echinococcus granulosus membrane bound transcription factor site 1 0.0801 1 1
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Toxoplasma gondii subtilisin SUB8 0.0119 0 0.5
Toxoplasma gondii subtilisin SUB12 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Echinococcus multilocularis membrane bound transcription factor site 1 0.0801 1 1
Echinococcus multilocularis geminin 0.017 0.0741 0.0741
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0119 0 0.5
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0119 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.1631 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Toxoplasma gondii subtilisin SUB7 0.0119 0 0.5
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0119 0 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.477 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Toxoplasma gondii subtilisin SUB6 0.0119 0 0.5
Schistosoma mansoni hypothetical protein 0.017 0.0741 0.0741
Plasmodium falciparum subtilisin-like protease 3 0.0119 0 0.5
Toxoplasma gondii subtilisin SUB9 0.0119 0 0.5
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Mycobacterium leprae Possible secreted protease 0.0119 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0445 0.477 0.477
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Schistosoma mansoni site-1 peptidase (S08 family) 0.0801 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.477 1
Toxoplasma gondii subtilisin SUB10 0.0119 0 0.5
Toxoplasma gondii subtilisin SUB2 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0801 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Onchocerca volvulus 0.0801 1 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Toxoplasma gondii subtilisin SUB11 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0227 0.1583 0.1583
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0119 0 0.5
Toxoplasma gondii subtilisin SUB1 0.0119 0 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.477 1
Plasmodium falciparum subtilisin-like protease 2 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Plasmodium vivax subtilisin-like serine protease, putative 0.0119 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0119 0 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.477 0.477
Toxoplasma gondii subtilisin SUB4 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5
Echinococcus granulosus geminin 0.017 0.0741 0.0741
Plasmodium falciparum subtilisin-like protease 1 0.0119 0 0.5
Toxoplasma gondii subtilisin SUB5 0.0119 0 0.5
Plasmodium vivax subtilisin-like protease 1 0.0119 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0119 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 16 nM l-1 Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]-SKF-10047 ChEMBL. No reference
Ki (binding) = 16 nM l-1 Binding affinity against the sigma receptor from guinea pig brain using the radioligand [3H]-SKF-10047 ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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