Detailed information for compound 28745

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.569 | Formula: C24H37N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.23 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCCCNC(=O)C1CC2C(C1)CCC2
  • InChi: 1S/C24H37N3O2/c1-29-23-10-3-2-9-22(23)27-15-13-26(14-16-27)12-5-4-11-25-24(28)21-17-19-7-6-8-20(19)18-21/h2-3,9-10,19-21H,4-8,11-18H2,1H3,(H,25,28)
  • InChiKey: PYPMVMZOGNRNTC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor alpha 1B References
Homo sapiens adrenoceptor alpha 1D References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References
Rattus norvegicus Serotonin 1a (5-HT1a) 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
Schistosoma mansoni 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
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 granulosus biogenic amine 5HT receptor 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
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Octopamine receptor, 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
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
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 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
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 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
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 granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis serotonin receptor 0.0159 0.1835 0.1685
Plasmodium falciparum eukaryotic initiation factor 4A 0.0641 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0641 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0272 0.3749 0.3634
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0641 1 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.1835 0.1835
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0161 0.188 0.1731
Schistosoma mansoni biogenic amine (5HT) receptor 0.0159 0.1835 0.1685
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0641 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0641 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0641 1 1
Plasmodium vivax RNA helicase-1, putative 0.0641 1 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0175 0.2113 0.1968
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0272 0.3749 0.3634
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0641 1 1
Brugia malayi calpain family protein 1 0.0161 0.188 0.188
Schistosoma mansoni memapsin-2 (A01 family) 0.0417 0.6205 0.6136
Loa Loa (eye worm) hypothetical protein 0.01 0.085 0.085
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0641 1 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.1835 0.1835
Trypanosoma brucei cysteine peptidase C (CPC) 0.009 0.0668 0.0497
Loa Loa (eye worm) hypothetical protein 0.0143 0.157 0.157
Loa Loa (eye worm) calpain family protein 1 0.0119 0.116 0.116
Leishmania major eukaryotic initiation factor 4a, putative 0.0641 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0641 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0641 1 1
Loa Loa (eye worm) calpain family protein 1 0.0161 0.188 0.188
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0641 1 0.5
Schistosoma mansoni amine GPCR 0.0411 0.6116 0.6045
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0641 1 0.5
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0175 0.2113 0.1968
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0175 0.2113 0.1968
Loa Loa (eye worm) hypothetical protein 0.0272 0.3749 0.3749
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.009 0.0668 0.0497
Echinococcus granulosus cathepsin b 0.0272 0.3749 0.3634
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0641 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0641 1 1
Echinococcus granulosus calpain A 0.0175 0.2121 0.1976
Echinococcus multilocularis cathepsin b 0.0272 0.3749 0.3634
Echinococcus multilocularis cathepsin b 0.0272 0.3749 0.3634
Echinococcus granulosus biogenic amine 5HT receptor 0.0159 0.1835 0.1685
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0272 0.3749 0.3634
Loa Loa (eye worm) cathepsin B 0.009 0.0668 0.0668
Loa Loa (eye worm) hypothetical protein 0.0641 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.009 0.0668 0.0497
Echinococcus granulosus eukaryotic initiation factor 4A 0.0641 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0272 0.3749 0.3749
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0641 1 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.188 0.188
Echinococcus granulosus cathepsin b 0.0272 0.3749 0.3634
Echinococcus multilocularis serotonin receptor 0.0159 0.1835 0.1685
Leishmania major eukaryotic initiation factor 4a, putative 0.0641 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0641 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.116 0.116
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0272 0.3749 0.3634
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0641 1 1
Echinococcus multilocularis calpain family protein 1, d 0.0119 0.116 0.0998
Brugia malayi calpain family protein 1 0.0161 0.188 0.188
Brugia malayi calpain 7 0.0061 0.018 0.018
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.009 0.0668 0.0497
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0175 0.2113 0.1968
Loa Loa (eye worm) calpain 0.0061 0.018 0.018
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0641 1 1
Echinococcus multilocularis calpain A 0.0175 0.2121 0.1976
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0272 0.3749 0.3634

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) = 0.63 nM In vitro ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex. ChEMBL. 7731013
Ki (binding) = 0.63 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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