Detailed information for compound 324454

Basic information

Technical information
  • TDR Targets ID: 324454
  • Name: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-y l]-3H-benzo[c][1,2,5]thiadiazole 2,2-dioxide
  • MW: 369.481 | Formula: C20H23N3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.08 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S1(=O)Nc2c(N1C1CCN(CC1)C1Cc3c(C1)cccc3)cccc2
  • InChi: 1S/C20H23N3O2S/c24-26(25)21-19-7-3-4-8-20(19)23(26)17-9-11-22(12-10-17)18-13-15-5-1-2-6-16(15)14-18/h1-8,17-18,21H,9-14H2
  • InChiKey: PZTNEHOTRRRWBW-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1-indan-2-yl-4-piperidyl)-3H-benzo[c][1,2,5]thiadiazole 2,2-dioxide
  • 1-[1-(2-indanyl)-4-piperidinyl]-3H-benzo[c][1,2,5]thiadiazole 2,2-dioxide
  • 3-(1-indan-2-yl-4-piperidyl)-1H-piazthiole 2,2-dioxide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opiate receptor-like 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0486 0.7199 1
Brugia malayi Carboxylesterase family protein 0.0486 0.7199 1
Onchocerca volvulus 0.0093 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0486 0.7199 0.7199
Echinococcus granulosus carboxylesterase 5A 0.0486 0.7199 0.7199
Brugia malayi Carboxylesterase family protein 0.0486 0.7199 1
Echinococcus granulosus acetylcholinesterase 0.0486 0.7199 0.7199
Loa Loa (eye worm) hypothetical protein 0.0486 0.7199 1
Echinococcus multilocularis acetylcholinesterase 0.0486 0.7199 0.7199
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0638 1 1
Echinococcus multilocularis acetylcholinesterase 0.0486 0.7199 0.7199
Loa Loa (eye worm) carboxylesterase 0.0486 0.7199 1
Echinococcus multilocularis carboxylesterase 5A 0.0486 0.7199 0.7199
Treponema pallidum sodium- and chloride- dependent transporter 0.0093 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0486 0.7199 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0486 0.7199 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) nM Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1; ND denotes not determined ChEMBL. 15380196
EC50 (functional) nM Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1; ND denotes not determined ChEMBL. 15380196
EC50 (functional) 0 nM Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1; ND denotes not determined ChEMBL. 15380196
EC50 (binding) 0 nM Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1; ND denotes not determined ChEMBL. 15380196
Emax (functional) % Agonist activity as maximal effect in [35S]-GTP-gamma binding assay compared to 60 nM N/OFQ; ND denotes not determined ChEMBL. 15380196
Emax (binding) % Agonist activity as maximal effect in [35S]-GTP-gamma binding assay compared to 10 uM DAMGO; ND denotes not determined ChEMBL. 15380196
Emax (functional) 0 % Agonist activity as maximal effect in [35S]-GTP-gamma binding assay compared to 60 nM N/OFQ; ND denotes not determined ChEMBL. 15380196
Emax (binding) 0 % Agonist activity as maximal effect in [35S]-GTP-gamma binding assay compared to 10 uM DAMGO; ND denotes not determined ChEMBL. 15380196
Ki (binding) nM Inhibition of [3H]-diprenorphine binding to human Opioid receptor mu 1; ND denotes not determined ChEMBL. 15380196
Ki (binding) 0 nM Inhibition of [3H]-diprenorphine binding to human Opioid receptor mu 1; ND denotes not determined ChEMBL. 15380196
Ki (binding) = 5670 nM Inhibition of [3H]-Nociceptin binding to human Opioid receptor like 1 ChEMBL. 15380196
Ki (binding) = 5670 nM Inhibition of [3H]-Nociceptin binding to human Opioid receptor like 1 ChEMBL. 15380196
Ki (binding) > 2 uM Inhibition of [3H]-U69,593 binding to human Opioid receptor kappa 1 ChEMBL. 15380196
Ki (binding) > 2 uM Inhibition of [3H]-naltrindole binding to human Opioid receptor delta 1 ChEMBL. 15380196
Ki (binding) > 2 uM Inhibition of [3H]-U69,593 binding to human Opioid receptor kappa 1 ChEMBL. 15380196
Ki (binding) > 2 uM Inhibition of [3H]-naltrindole binding to human Opioid receptor delta 1 ChEMBL. 15380196

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.