Detailed information for compound 957457

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.529 | Formula: C24H33FN2O2
  • H donors: 0 H acceptors: 0 LogP: 4.63 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCCOc1ccc(cc1OC)CCN1CCN(CC1)CCCc1ccccc1
  • InChi: 1S/C24H33FN2O2/c1-28-24-20-22(9-10-23(24)29-19-12-25)11-14-27-17-15-26(16-18-27)13-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-10,20H,5,8,11-19H2,1H3
  • InChiKey: MVCJODPOPMQGIU-UHFFFAOYSA-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
Cavia porcellus Sigma-1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana 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
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 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
Candida albicans sterol C8-C7 isomerase 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
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
Leishmania infantum C-8 sterol isomerase-like 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
Candida albicans sterol C8-C7 isomerase 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 major 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
Echinococcus granulosus cathepsin L cysteine proteinase 0.061 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.061 1 1
Leishmania major cathepsin L-like protease 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.061 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0408 0.4731 0.3182
Leishmania major cathepsin L-like protease 0.061 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0408 0.4731 0.3182
Plasmodium vivax vivapain-2 0.061 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.061 1 1
Echinococcus multilocularis cysteine protease 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.061 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.061 1 1
Brugia malayi Cathepsin L-like precursor 0.061 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.061 1 1
Brugia malayi Cathepsin L-like precursor 0.061 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.061 1 1
Plasmodium vivax vivapain-2 0.061 1 1
Loa Loa (eye worm) hypothetical protein 0.0408 0.4731 0.4731
Leishmania major cysteine peptidase A (CPA) 0.061 1 1
Onchocerca volvulus 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0408 0.4731 0.3182
Plasmodium falciparum cysteine proteinase falcipain 2b 0.061 1 1
Onchocerca volvulus Cathepsin L homolog 0.061 1 1
Onchocerca volvulus Cathepsin F homolog 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.061 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Loa Loa (eye worm) fibroinase 0.061 1 1
Entamoeba histolytica cysteine protease, putative 0.061 1 1
Onchocerca volvulus 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.061 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.061 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0408 0.4731 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.568 0.568
Leishmania major cathepsin L-like protease 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Brugia malayi Cathepsin L-like precursor 0.061 1 1
Brugia malayi Cathepsin L-like precursor 0.0408 0.4731 0.3182
Entamoeba histolytica cysteine proteinase, putative 0.0408 0.4731 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.061 1 1
Brugia malayi Cathepsin L-like precursor 0.0408 0.4731 0.3182
Onchocerca volvulus 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.061 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.568 0.441
Leishmania major cathepsin L-like protease 0.061 1 1
Entamoeba histolytica cysteine proteinase, putative 0.061 1 1
Toxoplasma gondii cathepsin CPL 0.061 1 0.5
Brugia malayi cathepsin L-like precursor 0.0408 0.4731 0.3182
Onchocerca volvulus 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.061 1 1
Entamoeba histolytica cysteine proteinase, putative 0.061 1 1
Brugia malayi Papain family cysteine protease containing protein 0.061 1 1
Leishmania major cathepsin L-like protease 0.061 1 1
Echinococcus granulosus cathepsin l1 0.0408 0.4731 0.3182
Onchocerca volvulus 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.061 1 1
Brugia malayi Cathepsin L-like precursor 0.061 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.061 1 1
Leishmania major cathepsin L-like protease 0.061 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.061 1 1
Brugia malayi Cathepsin L-like precursor 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.061 1 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.568 0.441
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Onchocerca volvulus 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.061 1 1
Leishmania major cathepsin L-like protease 0.061 1 1
Onchocerca volvulus Cathepsin L homolog 0.061 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.061 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.061 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.568 0.441
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0408 0.4731 0.3182
Echinococcus granulosus cathepsin l1 0.061 1 1
Loa Loa (eye worm) hypothetical protein 0.061 1 1
Onchocerca volvulus 0.061 1 1
Loa Loa (eye worm) cysteine protease 0.061 1 1
Echinococcus multilocularis cysteine protease 0.061 1 1
Loa Loa (eye worm) ctsf protein 0.061 1 1
Leishmania major cathepsin L-like protease 0.061 1 1
Loa Loa (eye worm) hypothetical protein 0.0408 0.4731 0.4731
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.061 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Loa Loa (eye worm) hypothetical protein 0.0408 0.4731 0.4731
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.061 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.061 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8.03 nM Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis ChEMBL. 25468036
Ratio Ki (binding) = 23 Displacement of [3H]RTI-121 from mouse DAT in striatal membranes at 10000 nM ChEMBL. 25468036

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.