Detailed information for compound 1503280

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.543 | Formula: C23H35N3O2
  • H donors: 1 H acceptors: 1 LogP: 3.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1CCC[C@H]2NC(=O)CN1CCN(CC1)C1CCCCC1
  • InChi: 1S/C23H35N3O2/c1-28-22-12-6-9-19-20(22)10-5-11-21(19)24-23(27)17-25-13-15-26(16-14-25)18-7-3-2-4-8-18/h6,9,12,18,21H,2-5,7-8,10-11,13-17H2,1H3,(H,24,27)/t21-/m1/s1
  • InChiKey: JWRYZMCPPMCZRQ-OAQYLSRUSA-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 infantum 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
Leishmania braziliensis C-8 sterol isomerase-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 donovani 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
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 congolense C-8 sterol isomerase, putative 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
Brugia malayi ERG2 and Sigma1 receptor like 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
Loa Loa (eye worm) hypothetical 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
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
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0278 0.0804 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0278 0.0804 1
Plasmodium falciparum perforin-like protein 2 0.0204 0.0266 0.5
Plasmodium vivax perforin-like protein 3 0.0204 0.0266 0.5
Schistosoma mansoni hypothetical protein 0.0204 0.0266 0.0489
Plasmodium falciparum perforin-like protein 4 0.0204 0.0266 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.0914 0.5432 1
Toxoplasma gondii perforin-like protein PLP1 0.0204 0.0266 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0914 0.5432 1
Leishmania major C-8 sterol isomerase-like protein 0.1541 1 0.5
Toxoplasma gondii MAC/Perforin domain-containing protein 0.0204 0.0266 0.5
Plasmodium falciparum perforin-like protein 1 0.0204 0.0266 0.5
Plasmodium vivax perforin-like protein 1 0.0204 0.0266 0.5
Plasmodium falciparum perforin-like protein 3 0.0204 0.0266 0.5
Echinococcus multilocularis macrophage expressed protein 0.0204 0.0266 0.0489
Loa Loa (eye worm) hypothetical protein 0.1541 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0278 0.0804 0.5
Plasmodium vivax perforin-like protein 4 0.0204 0.0266 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0386 0.1592 0.2931
Plasmodium falciparum perforin-like protein 5 0.0204 0.0266 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1541 1 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.1541 1 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0914 0.5432 1
Echinococcus granulosus macrophage expressed protein 0.0204 0.0266 0.0489
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0278 0.0804 0.5
Plasmodium vivax perforin-like protein 2 0.0204 0.0266 0.5
Plasmodium vivax perforin-like protein 5 0.0204 0.0266 0.5
Chlamydia trachomatis glutamine binding protein 0.0278 0.0804 1
Echinococcus multilocularis nmda type glutamate receptor 0.0386 0.1592 0.2931
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0386 0.1592 0.2931
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0278 0.0804 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 100 % Antiproliferative activity against human SK-N-SH cells at 100 uM after 48 hts by MTT assay ChEMBL. 21229979
Ki (binding) = 20.4 nM Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum ChEMBL. 21229979
Ki (binding) = 20.4 nM Displacement of (+)-[3H]-pentazocine from sigma-1 opioid receptor in guinea pig brain ChEMBL. 23734634

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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