Detailed information for compound 115074

Basic information

Technical information
  • TDR Targets ID: 115074
  • Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl ]-4-(4-methylsulfonylphenyl)benzamide
  • MW: 521.671 | Formula: C29H35N3O4S
  • H donors: 1 H acceptors: 3 LogP: 4.38 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C29H35N3O4S/c1-36-28-8-4-3-7-27(28)32-21-19-31(20-22-32)18-6-5-17-30-29(33)25-11-9-23(10-12-25)24-13-15-26(16-14-24)37(2,34)35/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,30,33)
  • InChiKey: CWADTSDGYTVLDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-4-(4-methylsulfonylphenyl)benzamide
  • 4-(4-mesylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazino]butyl]benzamide
  • 4-(4-mesylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL No references
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL No references
Rattus norvegicus Dopamine D1 receptor Starlite/ChEMBL No references
Homo sapiens dopamine receptor D2 Starlite/ChEMBL No references
Homo sapiens dopamine receptor D3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 25.5 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D1 receptor   446 aa 366 aa 35.2 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D1 receptor   446 aa 394 aa 29.9 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.9 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 407 aa 33.7 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.1571 1 1
Mycobacterium ulcerans thymidine phosphorylase 0.1412 0.8643 0.8643
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.1571 1 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0793 0.3362 0.3296
Loa Loa (eye worm) hypothetical protein 0.1188 0.6736 0.5172
Echinococcus granulosus endothelin converting enzyme 1 0.1571 1 1
Loa Loa (eye worm) hypothetical protein 0.1571 1 1
Loa Loa (eye worm) hypothetical protein 0.1161 0.6503 0.4828
Loa Loa (eye worm) hypothetical protein 0.1571 1 1
Mycobacterium ulcerans zinc metalloprotease 0.1571 1 1
Loa Loa (eye worm) hypothetical protein 0.1161 0.6503 0.4828
Echinococcus multilocularis endothelin converting enzyme 1 0.1571 1 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.1161 0.6503 0.4828
Schistosoma mansoni neprilysin-2 (M13 family) 0.0793 0.3362 0.3296
Loa Loa (eye worm) hypothetical protein 0.1161 0.6503 0.4828
Loa Loa (eye worm) hypothetical protein 0.1571 1 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1412 0.8643 0.8643
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.132 0.7858 0.6832
Loa Loa (eye worm) hypothetical protein 0.1188 0.6736 0.5172
Loa Loa (eye worm) hypothetical protein 0.1188 0.6736 0.5172
Loa Loa (eye worm) hypothetical protein 0.1188 0.6736 0.5172
Mycobacterium leprae probable zinc metalloprotease 0.1571 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0793 0.3362 0.3296
Loa Loa (eye worm) hypothetical protein 0.1188 0.6736 0.5172
Loa Loa (eye worm) peptidase family M13 containing protein 0.1161 0.6503 0.4828
Toxoplasma gondii peptidase family M13 protein 0.1571 1 0.5
Onchocerca volvulus 0.0778 0.3239 0.5
Loa Loa (eye worm) hypothetical protein 0.1161 0.6503 0.4828
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1571 1 1
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0793 0.3362 0.3296
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0793 0.3362 0.3296
Loa Loa (eye worm) hypothetical protein 0.1188 0.6736 0.5172

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -9.5 Binding affinity towards Chinese hamster ovary cells transfected with human D3 receptor using [3H]-spiperone ChEMBL. No reference
Ki (binding) = -7.9 Compound was evaluated for binding affinity towards Alpha-1 adrenergic receptor using [3H]-prazosin in rat heart ChEMBL. No reference
Ki (binding) = -7.7 Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus ChEMBL. No reference
Ki (binding) = -7.6 Binding affinity towards mouse LtK- cells transfected with human D2 receptor using [3H]-spiperone ChEMBL. No reference
Ki (binding) = -6.8 Binding affinity towards D1 receptor using [3H]-SCH- 23390 in rat striatal tissue ChEMBL. No reference
Log Ki (binding) = 6.8 Binding affinity towards D1 receptor using [3H]-SCH- 23390 in rat striatal tissue ChEMBL. No reference
Log Ki (binding) = 7.6 Binding affinity towards mouse LtK- cells transfected with human D2 receptor using [3H]-spiperone ChEMBL. No reference
Log Ki (binding) = 7.7 Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT in rat hippocampus ChEMBL. No reference
Log Ki (binding) = 7.9 Compound was evaluated for binding affinity towards Alpha-1 adrenergic receptor using [3H]-prazosin in rat heart ChEMBL. No reference
Log Ki (binding) = 9.5 Binding affinity towards Chinese hamster ovary cells transfected with human D3 receptor using [3H]-spiperone ChEMBL. No reference
Log Ki (binding) = 9.5 Binding affinity towards dopamine receptor D3 was determined ChEMBL. 15808487

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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