Detailed information for compound 29844

Basic information

Technical information
  • TDR Targets ID: 29844
  • Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl ]-5-methylthiophene-2-carboxamide
  • MW: 387.539 | Formula: C21H29N3O2S
  • H donors: 1 H acceptors: 1 LogP: 3.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1ccc(s1)C
  • InChi: 1S/C21H29N3O2S/c1-17-9-10-20(27-17)21(25)22-11-5-6-12-23-13-15-24(16-14-23)18-7-3-4-8-19(18)26-2/h3-4,7-10H,5-6,11-16H2,1-2H3,(H,22,25)
  • InChiKey: CFLRPBRDNCKUGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyl-thiophene-2-carboxamide
  • N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-5-methyl-2-thiophenecarboxamide
  • N-[4-[4-(2-methoxyphenyl)piperazino]butyl]-5-methyl-thiophene-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1B References
Homo sapiens adrenoceptor alpha 1D References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL 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
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein 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
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
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
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0103 0.0661 0.0661
Echinococcus granulosus transient receptor potential cation channel 0.0338 0.2782 0.2782
Echinococcus multilocularis acetylcholinesterase 0.0138 0.0982 0.0982
Schistosoma mansoni hypothetical protein 0.0036 0.0056 0.0155
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0103 0.0661 0.0661
Echinococcus multilocularis serotonin receptor 0.0177 0.1326 0.1326
Echinococcus multilocularis carboxylesterase 5A 0.0138 0.0982 0.0982
Loa Loa (eye worm) hypothetical protein 0.0103 0.0661 0.4983
Onchocerca volvulus Putative nachr subunit 0.0103 0.0661 1
Brugia malayi RNA binding protein 0.0063 0.0301 0.3068
Echinococcus granulosus carboxylesterase 5A 0.0138 0.0982 0.0982
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0103 0.0661 0.0661
Echinococcus multilocularis acetylcholinesterase 0.0138 0.0982 0.0982
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0301 0.2272
Schistosoma mansoni hypothetical protein 0.0346 0.2854 0.7913
Echinococcus granulosus tar DNA binding protein 0.0063 0.0301 0.0301
Loa Loa (eye worm) hypothetical protein 0.0036 0.0056 0.0421
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1138 1 1
Loa Loa (eye worm) RNA binding protein 0.0063 0.0301 0.2272
Echinococcus multilocularis ankyrin repeat protein 0.0325 0.2662 0.2662
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.0804 0.6059
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0205 0.2086
Loa Loa (eye worm) hypothetical protein 0.0138 0.0982 0.7408
Loa Loa (eye worm) hypothetical protein 0.0177 0.1326 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0301 0.0835
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.0804 0.6059
Echinococcus granulosus acetylcholinesterase 0.0138 0.0982 0.0982
Brugia malayi TAR-binding protein 0.0063 0.0301 0.3068
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0301 0.0835
Echinococcus granulosus acetylcholinesterase 0.0138 0.0982 0.0982
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0205 0.2086
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0301 0.0835
Brugia malayi Carboxylesterase family protein 0.0138 0.0982 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.1326 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0103 0.0661 0.0661
Echinococcus granulosus biogenic amine 5HT receptor 0.0177 0.1326 0.1326
Echinococcus granulosus geminin 0.0346 0.2854 0.2854
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0205 0.1546
Loa Loa (eye worm) carboxylesterase 0.0138 0.0982 0.7408
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0103 0.0661 0.0661
Echinococcus multilocularis transient receptor potential cation channel 0.0338 0.2782 0.2782
Brugia malayi MH2 domain containing protein 0.0119 0.0804 0.818
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0056 0.0568
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0103 0.0661 0.0661
Loa Loa (eye worm) hypothetical protein 0.0052 0.0205 0.1546
Echinococcus multilocularis geminin 0.0346 0.2854 0.2854
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0301 0.0301
Schistosoma mansoni biogenic amine (5HT) receptor 0.0177 0.1326 0.3676
Schistosoma mansoni amine GPCR 0.043 0.3607 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0138 0.0982 0.7408
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0325 0.2662 0.738
Loa Loa (eye worm) hypothetical protein 0.0138 0.0982 0.7408
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0138 0.0982 0.2723
Schistosoma mansoni hypothetical protein 0.0346 0.2854 0.7913
Brugia malayi Carboxylesterase family protein 0.0138 0.0982 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0103 0.0661 0.4983
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0301 0.2272
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0301 0.0835
Echinococcus granulosus ankyrin repeat protein 0.0325 0.2662 0.2662
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0103 0.0661 0.6726
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0301 0.3068
Echinococcus multilocularis serotonin receptor 0.0177 0.1326 0.1326
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0301 0.0835

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) > 7 Antagonistic activity at Alpha-1 adrenergic receptor was performed on ring segments of rabbit thoracic aortacontracted by noradrenaline. ChEMBL. 7731013
Ki (binding) = 3.8 nM In vitro ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex. ChEMBL. 7731013
Ki (binding) = 3.8 nM In vitro ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex. ChEMBL. 7731013
pA2 (functional) < 7 Antagonistic activity at Alpha-1 adrenergic receptor was performed on ring segments of rabbit thoracic aortacontracted by noradrenaline. ChEMBL. 7731013

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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