Detailed information for compound 231543

Basic information

Technical information
  • TDR Targets ID: 231543
  • Name: 3-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1 -yl]methyl]phenyl]methyl]-2-sulfanylideneimid azolidin-4-one
  • MW: 438.586 | Formula: C24H30N4O2S
  • H donors: 1 H acceptors: 1 LogP: 3.43 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1ccccc1N1CCN(CC1)Cc1cccc(c1)CN1C(=S)NCC1=O)C
  • InChi: 1S/C24H30N4O2S/c1-18(2)30-22-9-4-3-8-21(22)27-12-10-26(11-13-27)16-19-6-5-7-20(14-19)17-28-23(29)15-25-24(28)31/h3-9,14,18H,10-13,15-17H2,1-2H3,(H,25,31)
  • InChiKey: FHAMXFSWEPGOOP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[3-[[4-(2-isopropoxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-thioxo-imidazolidin-4-one
  • 3-[[3-[[4-(2-isopropoxyphenyl)-1-piperazinyl]methyl]phenyl]methyl]-2-thioxo-4-imidazolidinone
  • 3-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-sulfanylidene-imidazolidin-4-one
  • 3-[3-[[4-(2-isopropoxyphenyl)piperazino]methyl]benzyl]-2-thioxo-4-imidazolidinone
  • 3-[3-[[4-(2-isopropoxyphenyl)piperazin-1-yl]methyl]benzyl]-2-thioxo-imidazolidin-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus 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
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 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 multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
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 mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
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 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4144 1 1
Echinococcus multilocularis folate receptor beta 0.0839 0.1724 0.1743
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.41 0.9889 0.5
Brugia malayi thymidylate synthase 0.41 0.9889 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4144 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.41 0.9889 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.41 0.9889 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4144 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4144 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0159 0.002 0.002
Echinococcus multilocularis serotonin receptor 0.0159 0.002 0.002
Echinococcus granulosus folate receptor beta 0.0839 0.1724 0.1743
Echinococcus granulosus biogenic amine 5HT receptor 0.0159 0.002 0.002
Echinococcus multilocularis serotonin receptor 0.0159 0.002 0.002
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.41 0.9889 1
Echinococcus granulosus thymidylate synthase 0.41 0.9889 1
Echinococcus multilocularis thymidylate synthase 0.41 0.9889 1
Onchocerca volvulus 0.41 0.9889 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4144 1 0.5
Loa Loa (eye worm) thymidylate synthase 0.41 0.9889 1
Trichomonas vaginalis conserved hypothetical protein 0.1951 0.4507 0.5

Activities

Activity type Activity value Assay description Source Reference
Esc loss (functional) = 1 % Percentage of animals failing to escape the shock affords a rough index for nonspecific sedation at 5 mg/kg (ip). ChEMBL. 7473548
Inhibition (functional) = -82 % Conditioned avoidance response activity by ability to block the conditioned avoidance of a foot shock at 5 mg/kg (ip). ChEMBL. 7473548
Ki (binding) = 5.8 nM Binding affinity towards alpha-1 adrenergic receptor using [3H]-prazosin as radioligand. ChEMBL. 7473548
Ki (binding) = 5.8 nM Binding affinity towards alpha-1 adrenergic receptor using [3H]-prazosin as radioligand. ChEMBL. 7473548
Ki (binding) = 12 nM Affinity against the 5-hydroxytryptamine receptor 1A using [3H]-WB-4101. ChEMBL. 7473548
Ki (binding) = 12 nM Affinity against the 5-hydroxytryptamine receptor 1A using [3H]-WB-4101. ChEMBL. 7473548
Ki (binding) = 31 nM Affinity against the dopamine receptor D2 using [3H]-spiperinone. ChEMBL. 7473548
Ki (binding) = 31 nM Affinity against the dopamine receptor D2 using [3H]-spiperinone. ChEMBL. 7473548

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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