Detailed information for compound 21825

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.579 | Formula: C29H33N
  • H donors: 0 H acceptors: 0 LogP: 7.7 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CCCCN1CCC(CC1)/C(=C/c1ccccc1)/c1ccccc1
  • InChi: 1S/C29H33N/c1-4-12-25(13-5-1)14-10-11-21-30-22-19-28(20-23-30)29(27-17-8-3-9-18-27)24-26-15-6-2-7-16-26/h1-9,12-13,15-18,24,28H,10-11,14,19-23H2/b29-24+
  • InChiKey: VLHWNWAZGMFWKE-RMLRFSFXSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430

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 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Loa Loa (eye worm) hypothetical protein Serotonin 2c (5-HT2c) receptor   460 aa 417 aa 21.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   471 aa 422 aa 27.5 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2c (5-HT2c) receptor   460 aa 408 aa 20.8 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2c (5-HT2c) receptor   460 aa 405 aa 31.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Furin 1 0.0068 0.0524 0.1106
Loa Loa (eye worm) hypothetical protein 0.0113 0.1386 0.2923
Plasmodium vivax hypothetical protein, conserved 0.0041 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0218 0.338 0.713
Schistosoma mansoni hypothetical protein 0.0056 0.0289 0.0609
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0175 0.2576 0.5433
Mycobacterium ulcerans monoamine oxidase 0.0041 0 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0201 0.3056 0.6445
Loa Loa (eye worm) hypothetical protein 0.0161 0.2298 0.4847
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0041 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0041 0 0.5
Leishmania major UDP-galactopyranose mutase 0.0041 0 0.5
Brugia malayi proprotein convertase 2 0.0181 0.269 0.269
Echinococcus multilocularis neuroendocrine convertase 2 0.0181 0.269 0.7323
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0041 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.3056 0.6445
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0041 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.0524 0.1032
Brugia malayi celfurPC protein 0.0233 0.3674 0.3674
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0041 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 0.2388 0.5037
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0041 0 0.5
Mycobacterium ulcerans oxidoreductase 0.0041 0 0.5
Echinococcus multilocularis 0.0233 0.3674 1
Brugia malayi endoprotease bli-4 precursor 0.0289 0.4741 0.4741
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0175 0.2576 0.7012
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0289 0.4741 1
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0068 0.0524 0.1106
Mycobacterium ulcerans dehydrogenase 0.0041 0 0.5
Echinococcus granulosus furin 0.0289 0.4741 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0201 0.3056 0.6445
Mycobacterium tuberculosis Possible oxidoreductase 0.0041 0 0.5
Onchocerca volvulus 0.0218 0.338 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.0524 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0175 0.2576 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0041 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.0524 0.1032
Giardia lamblia High cysteine membrane protein Group 2 0.0107 0.1272 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0324 0.0684
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.0524 0.1032
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0201 0.3056 0.8319
Trypanosoma cruzi UDP-galactopyranose mutase 0.0041 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0041 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0041 0 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0041 0 0.5
Echinococcus multilocularis Furin 1 0.0068 0.0524 0.1428
Chlamydia trachomatis protoporphyrinogen oxidase 0.0041 0 0.5
Brugia malayi SWIRM domain containing protein 0.0218 0.338 0.338
Brugia malayi neuroendocrine convertase 1 precursor 0.0181 0.269 0.269
Trypanosoma cruzi UDP-galactopyranose mutase 0.0041 0 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0041 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.3056 0.6445
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0175 0.2576 1
Toxoplasma gondii histone lysine-specific demethylase 0.0041 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.0524 0.1032
Loa Loa (eye worm) hypothetical protein 0.0289 0.4741 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0058 0.0324 0.0324
Schistosoma mansoni furin-1 (S08 family) 0.0126 0.1622 0.3421
Brugia malayi Myb-like DNA-binding domain containing protein 0.0161 0.2298 0.2298
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0041 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.0524 0.1032
Loa Loa (eye worm) endoprotease bli-4 0.0289 0.4741 1
Echinococcus granulosus neuroendocrine convertase 2 0.0181 0.269 0.5673
Loa Loa (eye worm) proprotein convertase 2 0.0068 0.0524 0.1106

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 98 nM Binding affinity against 5-hydroxytryptamine 2A receptor ChEMBL. 7707322
Ki (binding) = 98 nM Binding affinity against 5-hydroxytryptamine 2A receptor ChEMBL. 7707322
Ki (binding) = 1770 nM Binding affinity against 5-hydroxytryptamine 2C receptor ChEMBL. 7707322
Ki (binding) = 1770 nM Binding affinity against 5-hydroxytryptamine 2C receptor ChEMBL. 7707322
Selectivity (binding) = 18 Selectivity as the ratio of Ki value towards 5-hydroxytryptamine 2C receptor to that of 5-hydroxytryptamine 2A receptor ChEMBL. 7707322

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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