Detailed information for compound 158907

Basic information

Technical information
  • TDR Targets ID: 158907
  • Name: 1-[2-[4-[1-(4-fluorophenyl)-5-pyrimidin-5-yli ndol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2 -one
  • MW: 484.568 | Formula: C28H29FN6O
  • H donors: 1 H acceptors: 3 LogP: 3.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)n1cc(c2c1ccc(c2)c1cncnc1)C1CCN(CC1)CCN1CCNC1=O
  • InChi: 1S/C28H29FN6O/c29-23-2-4-24(5-3-23)35-18-26(25-15-21(1-6-27(25)35)22-16-30-19-31-17-22)20-7-10-33(11-8-20)13-14-34-12-9-32-28(34)36/h1-6,15-20H,7-14H2,(H,32,36)
  • InChiKey: IVQOPWPGYZWSKH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[4-[1-(4-fluorophenyl)-5-pyrimidin-5-yl-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one
  • 1-[2-[4-[1-(4-fluorophenyl)-5-(5-pyrimidinyl)-3-indolyl]-1-piperidinyl]ethyl]-2-imidazolidinone
  • 1-[2-[4-[1-(4-fluorophenyl)-5-pyrimidin-5-yl-indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
  • 1-[2-[4-[1-(4-fluorophenyl)-5-(5-pyrimidyl)indol-3-yl]piperidino]ethyl]-2-imidazolidinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled 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
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_141128 All targets in OG5_141128
Schistosoma japonicum Octopamine receptor, putative 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
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus multilocularis serotonin receptor 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
Schistosoma mansoni biogenic amine (5HT) 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2c (5-HT2c) receptor   460 aa 405 aa 31.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2c (5-HT2c) receptor   460 aa 408 aa 20.8 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Loa Loa (eye worm) hypothetical protein Serotonin 2c (5-HT2c) receptor   460 aa 417 aa 21.3 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   471 aa 422 aa 27.5 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
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 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus biogenic amine 5HT receptor 0.0167 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0377 0.5143 0.6141
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0314 0.3598 0.5
Echinococcus multilocularis serotonin receptor 0.0167 0 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0314 0.3598 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0314 0.3598 0.5
Onchocerca volvulus 0.0509 0.8374 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0377 0.5143 1
Brugia malayi Pax transcription factor protein 2 0.0509 0.8374 0.6652
Loa Loa (eye worm) pax transcription factor protein 2 0.0509 0.8374 1
Echinococcus multilocularis serotonin receptor 0.0167 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0377 0.5143 0.6141
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0314 0.3598 0.5
Mycobacterium ulcerans hypothetical protein 0.0314 0.3598 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0314 0.3598 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.2 nM Ability to displace [3H]-prazosin (0.25 nM) from whole brain of rat alpha-1 adrenergic receptor ChEMBL. 12519065
Ki (binding) = 3.2 nM Ability to displace [3H]-prazosin (0.25 nM) from whole brain of rat alpha-1 adrenergic receptor ChEMBL. 12519065
Ki (binding) = 4.2 nM Ability to displace [3H]-5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor ChEMBL. 12519065
Ki (binding) = 4.2 nM Ability to displace [3H]-5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptamine 1B receptor ChEMBL. 12519065
Ki (binding) = 35 nM Ability to displace [3H]-5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor ChEMBL. 12519065
Ki (binding) = 35 nM Ability to displace [3H]-5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor ChEMBL. 12519065
Ki (binding) = 55 nM Displacement of [3H]-ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors ChEMBL. 12519065
Ki (binding) = 55 nM Displacement of [3H]-ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytryptamine 2A receptors ChEMBL. 12519065
Ki (binding) = 91 nM Displacement of [3H]-spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor ChEMBL. 12519065
Ki (binding) = 91 nM Displacement of [3H]-spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor ChEMBL. 12519065
Ki (binding) = 120 nM Displacement of [3H]-mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C receptor expressed in SR-3T3 cells ChEMBL. 12519065
Ki (binding) = 120 nM Displacement of [3H]-mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C receptor expressed in SR-3T3 cells ChEMBL. 12519065

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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