Detailed information for compound 343372

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.426 | Formula: C21H23N3O2
  • H donors: 0 H acceptors: 2 LogP: 2.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccccc1)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
  • InChi: 1S/C21H23N3O2/c1-22(14-16-7-3-2-4-8-16)11-12-23-20(25)19-13-17-9-5-6-10-18(17)15-24(19)21(23)26/h2-10,19H,11-15H2,1H3/t19-/m0/s1
  • InChiKey: BQUNKFIRLJGFAU-IBGZPJMESA-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 sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Leishmania braziliensis 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 mexicana 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
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 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
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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus poly ADP ribose polymerase 1 0.0334 0.6687 0.6687
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0347 0.7066 1
Trypanosoma brucei poly(adp-ribose) polymerase 0.0183 0.2316 0.0921
Loa Loa (eye worm) hypothetical protein 0.0445 0.9919 0.9911
Schistosoma mansoni pyruvate dehydrogenase 0.0423 0.9276 0.9139
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.9919 0.9904
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0183 0.2316 0.0921
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.9919 0.9904
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0181 0.226 0.1309
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0334 0.6687 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0447 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0447 1 1
Loa Loa (eye worm) hypothetical protein 0.0447 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0447 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.2316 0.1639
Schistosoma mansoni pyruvate dehydrogenase 0.0447 1 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0183 0.2316 0.0921
Loa Loa (eye worm) hypothetical protein 0.0254 0.4371 0.3875
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0334 0.6687 0.5688
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.9919 0.9904
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0447 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0183 0.2316 0.0856
Schistosoma mansoni pyruvate dehydrogenase 0.0423 0.9276 0.9139
Loa Loa (eye worm) hypothetical protein 0.0227 0.3597 0.3032
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.9919 0.9894
Brugia malayi WGR domain containing protein 0.0334 0.6687 0.5688
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0447 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0334 0.6687 0.6057
Leishmania major developmentally regulated phosphoprotein-like protein 0.0447 1 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0183 0.2316 0.2316

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 107 uM Cytotoxicity against a human diploid embryonic lung cell line (MRC-5 cells) using the colorimetric MTT assay ChEMBL. 16140009
CC50 (functional) = 107 uM Cytotoxicity against a human diploid embryonic lung cell line (MRC-5 cells) using the colorimetric MTT assay ChEMBL. 16140009
IC50 (binding) = 4.5 nM Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C ChEMBL. 16140009
IC50 (binding) = 4.5 nM Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C ChEMBL. 16140009
IC50 (binding) = 972 nM Inhbitory activity against opioid sigma 2 receptor in rat cerebral cortex using [3H]-DTG (+300 nM (+)pentazocine) as radio ligand at pH 7.5 for 120 min at 22 degree C ChEMBL. 16140009
IS (binding) = 23778 Selectivity index against opioid receptor sigma 1 versus cyctotoxicity to that of inhibitory concentration ChEMBL. 16140009
IS (binding) = 23778 Selectivity index against opioid receptor sigma 1 versus cyctotoxicity to that of inhibitory concentration ChEMBL. 16140009
Ratio (binding) = 216 Selectivity against opioid receptor sigma 2 to that of opioid receptor sigma 1 ChEMBL. 16140009
Ratio (binding) = 216 Selectivity against opioid receptor sigma 2 to that of opioid receptor sigma 1 ChEMBL. 16140009

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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