Detailed information for compound 90641

Basic information

Technical information
  • TDR Targets ID: 90641
  • Name: (4-isothiocyanatonaphthalen-1-yl)-[2-methyl-1 -(2-morpholin-4-ylethyl)indol-3-yl]methanone
  • MW: 455.571 | Formula: C27H25N3O2S
  • H donors: 0 H acceptors: 1 LogP: 5.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C=Nc1ccc(c2c1cccc2)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1
  • InChi: 1S/C27H25N3O2S/c1-19-26(27(31)22-10-11-24(28-18-33)21-7-3-2-6-20(21)22)23-8-4-5-9-25(23)30(19)13-12-29-14-16-32-17-15-29/h2-11H,12-17H2,1H3
  • InChiKey: WDWPXUWEUYFBSD-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (4-isothiocyanato-1-naphthyl)-[2-methyl-1-(2-morpholinoethyl)indol-3-yl]methanone
  • (4-isothiocyanato-1-naphthyl)-[2-methyl-1-(2-morpholinoethyl)-3-indolyl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cannabinoid CB1 receptor Starlite/ChEMBL References
Rattus norvegicus Adenylate cyclase type V Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 3 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Echinococcus granulosus adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) adenylyl cyclase 3 Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 2 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Brugia malayi Adenylyl cyclase protein Get druggable targets OG5_126919 All targets in OG5_126919
Echinococcus multilocularis adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919

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
Brugia malayi Adenylyl cyclase protein 0.0094 0.0235 0.5
Onchocerca volvulus 0.0094 0.0235 0.0235
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0094 0.0235 0.0235
Loa Loa (eye worm) hypothetical protein 0.0257 0.9765 1
Echinococcus multilocularis adenylate cyclase 9 0.0094 0.0235 0.5
Echinococcus granulosus adenylate cyclase 9 0.0094 0.0235 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 3000 nM Compound was evaluated for inhibition of hormone stimulated Adenylate cyclase activity in N18TG2 membranes. ChEMBL. 8642555
EC50 (binding) = 3000 nM Compound was evaluated for inhibition of hormone stimulated Adenylate cyclase activity in N18TG2 membranes. ChEMBL. 8642555
IC50 (binding) = 690 nM Binding affinity against brain Cannabinoid receptor 1 using [3H]-CP-55,940 as radioligand at 1.1 nM concentration ChEMBL. 8642555
IC50 (binding) = 690 nM Binding affinity against brain Cannabinoid receptor 1 using [3H]-CP-55,940 as radioligand at 1.1 nM concentration ChEMBL. 8642555

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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