Detailed information for compound 1811767

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.532 | Formula: C24H29N7O3
  • H donors: 0 H acceptors: 4 LogP: 1.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(=O)n(C)c(=O)c2c1nc1n2ccc(=O)n1CCCCN1CCN(CC1)c1ccccc1
  • InChi: 1S/C24H29N7O3/c1-26-21-20(22(33)27(2)24(26)34)31-13-10-19(32)30(23(31)25-21)12-7-6-11-28-14-16-29(17-15-28)18-8-4-3-5-9-18/h3-5,8-10,13H,6-7,11-12,14-17H2,1-2H3
  • InChiKey: NKRAYXWZWPCQKG-UHFFFAOYSA-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 No references
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL No 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_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin 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 mansoni biogenic amine (5HT) 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
Echinococcus granulosus biogenic amine 5HT 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
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 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
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 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
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 436 aa 23.9 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
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 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
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
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0156 0.0026 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1254 1 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.1254 1 1
Mycobacterium tuberculosis Dipeptidase PepE 0.0156 0.0026 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0156 0.0026 0.0026
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0156 0.0026 0.5
Echinococcus granulosus xaa Pro dipeptidase 0.0156 0.0026 0.0026
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0156 0.0026 0.0026
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0156 0.0026 0.0026
Echinococcus multilocularis methionyl aminopeptidase 2 0.1254 1 1
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0156 0.0026 0.0026
Chlamydia trachomatis methionine aminopeptidase 0.0156 0.0026 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0156 0.0026 0.5
Echinococcus granulosus Proliferation associated protein 2G4 0.0156 0.0026 0.0026
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0156 0.0026 0.5
Loa Loa (eye worm) methionine aminopeptidase type I 0.0156 0.0026 0.0026
Echinococcus granulosus methionine aminopeptidase type I 0.0156 0.0026 0.0026
Echinococcus multilocularis xaa Pro dipeptidase 0.0156 0.0026 0.0026
Echinococcus multilocularis methionine aminopeptidase, type I 0.0156 0.0026 0.0026
Entamoeba histolytica methionine aminopeptidase, putative 0.1254 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1254 1 1
Loa Loa (eye worm) DNA-binding protein 0.0156 0.0026 0.0026
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0156 0.0026 0.0026
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0156 0.0026 0.0026
Mycobacterium ulcerans aminopeptidase 0.0156 0.0026 0.5
Mycobacterium ulcerans dipeptidase PepE 0.0156 0.0026 0.5
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0156 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0156 0.0026 0.0026
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0156 0.0026 0.0026
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0156 0.0026 0.0026
Plasmodium vivax methionine aminopeptidase 2, putative 0.1254 1 1
Treponema pallidum aminopeptidase P 0.0156 0.0026 0.5
Echinococcus granulosus FACT complex subunit SPT16 0.0156 0.0026 0.0026
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.1254 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.1254 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1254 1 1
Echinococcus granulosus xaa Pro dipeptidase 0.0156 0.0026 0.0026
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0156 0.0026 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0156 0.0026 0.0026
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.1254 1 1
Chlamydia trachomatis aminopeptidase P 0.0156 0.0026 0.5
Echinococcus granulosus xaa pro aminopeptidase 0.0156 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0156 0.0026 0.0026
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0156 0.0026 0.0026
Echinococcus granulosus methionyl aminopeptidase 2 0.1254 1 1
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0156 0.0026 0.5
Treponema pallidum methionine aminopeptidase (map) 0.0156 0.0026 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.0156 0.0026 0.5
Echinococcus multilocularis xaa pro aminopeptidase 0.0156 0.0026 0.0026
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0156 0.0026 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.1254 1 1
Echinococcus multilocularis Proliferation associated protein 2G4 0.0156 0.0026 0.0026
Trypanosoma brucei methionine aminopeptidase 2, putative 0.1254 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0156 0.0026 0.5
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0156 0.0026 0.0026
Plasmodium falciparum methionine aminopeptidase 2 0.1254 1 1
Giardia lamblia Methionine aminopeptidase 0.1254 1 1
Echinococcus multilocularis FACT complex subunit SPT16 0.0156 0.0026 0.0026
Schistosoma mansoni peptidase 0.0156 0.0026 0.0026
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0156 0.0026 0.5
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.1254 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.1254 1 1
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0156 0.0026 0.0026
Loa Loa (eye worm) initiation factor 2-associated protein 0.1254 1 1
Mycobacterium ulcerans dipeptidase 0.0156 0.0026 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.0026 0.0026
Echinococcus multilocularis xaa Pro dipeptidase 0.0156 0.0026 0.0026
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0156 0.0026 0.5
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0156 0.0026 0.0026
Leishmania major methionine aminopeptidase 2, putative 0.1254 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.701 Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex ChEMBL. No reference
Ki (binding) = 7.668 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus ChEMBL. No reference

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

No literature references available for this target.

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