Detailed information for compound 302979

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.418 | Formula: C21H22FN3
  • H donors: 0 H acceptors: 1 LogP: 3.79 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCc2c(C1)c(nn2CCc1ccccc1)c1ccc(cc1)F
  • InChi: 1S/C21H22FN3/c1-24-13-12-20-19(15-24)21(17-7-9-18(22)10-8-17)23-25(20)14-11-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
  • InChiKey: GSXYWPMZPIKWBL-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
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum methionine aminopeptidase (map) 0.0022 0 0.5
Mycobacterium ulcerans dipeptidase 0.0022 0 0.5
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0022 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0181 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0022 0 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0022 0 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.0181 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0181 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0022 0 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.0181 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0022 0 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.0181 1 1
Chlamydia trachomatis aminopeptidase P 0.0022 0 0.5
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0181 1 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.0181 1 1
Treponema pallidum aminopeptidase P 0.0022 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0022 0 0.5
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0181 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0181 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0181 1 1
Giardia lamblia Methionine aminopeptidase 0.0181 1 1
Entamoeba histolytica methionine aminopeptidase, putative 0.0181 1 1
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0022 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0181 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0022 0 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.0022 0 0.5
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0022 0 0.5
Mycobacterium ulcerans aminopeptidase 0.0022 0 0.5
Mycobacterium tuberculosis Dipeptidase PepE 0.0022 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0181 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0181 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0181 1 1
Leishmania major methionine aminopeptidase 2, putative 0.0181 1 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.0181 1 1
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0022 0 0.5
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0022 0 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0181 1 1
Mycobacterium ulcerans dipeptidase PepE 0.0022 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Delta p (functional) = 0 % Antihypertensive activity on spontaneously hypertensive rats when administered orally at a dose 50 mg/kg. ChEMBL. 2989524
Ki (binding) = 40.3 nM Ability to displace [3H]-prazosin from postsynaptic alpha-1 adrenergic receptor of rat in vitro. ChEMBL. 2989524
Ki (binding) = 40.3 nM Ability to displace [3H]-prazosin from postsynaptic alpha-1 adrenergic receptor of rat in vitro. ChEMBL. 2989524

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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