Detailed information for compound 914452

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.555 | Formula: C24H36N2O2
  • H donors: 0 H acceptors: 1 LogP: 4.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1CCCC2CCC(=O)N1CCN(CC1)C1CCCCC1
  • InChi: 1S/C24H36N2O2/c1-28-23-12-6-10-21-19(7-5-11-22(21)23)13-14-24(27)26-17-15-25(16-18-26)20-8-3-2-4-9-20/h6,10,12,19-20H,2-5,7-9,11,13-18H2,1H3
  • InChiKey: HFJOSVHIASIIRD-UHFFFAOYSA-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
Cavia porcellus 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Starlite/ChEMBL References
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
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
Leishmania major 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
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 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
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
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
Trypanosoma brucei gambiense C-8 sterol isomerase, putative 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase   229 aa 213 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1044 0.2993 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.0797 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2955 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.0797 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.0797 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.2747 0.9237 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1044 0.2993 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.0797 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1044 0.2993 0.5
Loa Loa (eye worm) hypothetical protein 0.0445 0.0797 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1044 0.2993 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.11 nM Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay ChEMBL. 19842660
Ki (binding) = 0.11 nM Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins ChEMBL. 26717207
Ki (binding) = 7.4 nM Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay ChEMBL. 19842660

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

No literature references available for this target.

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