Detailed information for compound 1829440

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.35 | Formula: C18H16FN5O3
  • H donors: 1 H acceptors: 4 LogP: 1.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccn2c(c1)ncn2
  • InChi: 1S/C18H16FN5O3/c1-11(25)20-8-14-9-23(18(26)27-14)13-2-3-15(16(19)7-13)12-4-5-24-17(6-12)21-10-22-24/h2-7,10,14H,8-9H2,1H3,(H,20,25)/t14-/m0/s1
  • InChiKey: NWLPPUYKURFGOD-AWEZNQCLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0153 0.5 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0153 0.5 0.5
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0153 0.5 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0153 0.5 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0153 0.5 0.5
Echinococcus multilocularis methionyl aminopeptidase 2 0.0153 0.5 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.0153 0.5 0.5
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0153 0.5 0.5
Giardia lamblia Methionine aminopeptidase 0.0153 0.5 0.5
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0153 0.5 0.5
Leishmania major methionine aminopeptidase 2, putative 0.0153 0.5 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.0153 0.5 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0153 0.5 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.0153 0.5 0.5
Loa Loa (eye worm) initiation factor 2-associated protein 0.0153 0.5 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.0153 0.5 0.5
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0153 0.5 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0153 0.5 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0153 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 30.93 microg.hr/mL AUC (infinity) in ICR mouse at 5.56 mg/kg, po by LC-MS/MS analysis ChEMBL. 24900607
IC50 (ADMET) > 20 uM Inhibition of human CYP3A4 assessed as terfenadine hydroxylation after 20 mins by LC-MS/MS analysis ChEMBL. 24900607
IC50 (ADMET) > 20 uM Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC-MS/MS analysis ChEMBL. 24900607
IC50 (ADMET) > 20 uM Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC-MS/MS analysis ChEMBL. 24900607
IC50 (ADMET) > 20 uM Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader ChEMBL. 24900607
Inhibition (binding) = 55.9 % Inhibition of rat forebrain MAO-A using [14C]5-HT as substrate at 30 uM preincubated for 20 mins followed by substrate addition measured after 5 mins by liquid scintillation counting analysis ChEMBL. 24900607
Inhibition (binding) = 78.2 % Inhibition of rat forebrain MAO-B using [14C]PEA as substrate at 30 uM preincubated for 20 mins followed by substrate addition measured after 10 mins by liquid scintillation counting analysis ChEMBL. 24900607

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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