Detailed information for compound 1524831

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.54 | Formula: C28H28FN3O2
  • H donors: 0 H acceptors: 1 LogP: 5.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: [11CH3]N1CCC[C@@H](C1)Cn1c(nc2c(c1=O)cc(cc2)Oc1ccc(cc1)F)c1ccccc1C
  • InChi: 1S/C28H28FN3O2/c1-19-6-3-4-8-24(19)27-30-26-14-13-23(34-22-11-9-21(29)10-12-22)16-25(26)28(33)32(27)18-20-7-5-15-31(2)17-20/h3-4,6,8-14,16,20H,5,7,15,17-18H2,1-2H3/t20-/m0/s1/i2-1
  • InChiKey: ATLUABUPBCVRHD-KTMLBACSSA-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
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0123 0 0.5
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0598 0.8901 0.9846
Mycobacterium ulcerans oxidoreductase 0.0123 0 0.5
Giardia lamblia Rrm3p helicase 0.0598 0.8901 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.096 0.096
Mycobacterium ulcerans dehydrogenase 0.0123 0 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0174 0.096 0.096
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0605 0.904 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0123 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0598 0.8901 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0123 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0605 0.904 1
Trichomonas vaginalis conserved hypothetical protein 0.0598 0.8901 0.5
Loa Loa (eye worm) hypothetical protein 0.0605 0.904 0.904
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0123 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0123 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0598 0.8901 1
Plasmodium vivax hypothetical protein, conserved 0.0123 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0123 0 0.5
Onchocerca volvulus 0.0656 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0598 0.8901 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0123 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0598 0.8901 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0123 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0123 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0605 0.904 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0598 0.8901 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0598 0.8901 0.9846
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0123 0 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0123 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0605 0.904 0.904
Schistosoma mansoni hypothetical protein 0.0598 0.8901 0.9846
Mycobacterium ulcerans monoamine oxidase 0.0123 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0598 0.8901 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0123 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0598 0.8901 1
Toxoplasma gondii histone lysine-specific demethylase 0.0123 0 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0123 0 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0598 0.8901 0.5
Loa Loa (eye worm) hypothetical protein 0.0656 1 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0123 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0598 0.8901 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to human Ghrelin receptor in mouse hypothalamus after 90 mins in presence of receptor antagonist (S)-6-(4-Fluorophenoxy)-3-(piperidin-3-ylmethyl)-2-o-tolylquinazolin-4(3H)-one ChEMBL. 21388815
Drug uptake (ADMET) = 0.54 % ID/g Drug uptake in CD1 mouse brain at 0.1 mCi, iv after 10 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.54 % ID/g Drug uptake in CD1 mouse brain at 0.1 mCi, iv after 90 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.56 % ID/g Drug uptake in CD1 mouse hypothalamus at 0.1 mCi, iv after 10 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.56 % ID/g Drug uptake in CD1 mouse cerebellum at 0.1 mCi, iv after 30 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.57 % ID/g Drug uptake in CD1 mouse brain at 0.1 mCi, iv after 30 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.58 % ID/g Drug uptake in CD1 mouse hypothalamus at 0.1 mCi, iv after 30 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.59 % ID/g Drug uptake in CD1 mouse hippocampus at 0.1 mCi, iv after 30 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.59 % ID/g Drug uptake in CD1 mouse cerebellum at 0.1 mCi, iv after 60 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.59 % ID/g Drug uptake in CD1 mouse cerebellum at 0.1 mCi, iv after 90 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.6 % ID/g Drug uptake in CD1 mouse hippocampus at 0.1 mCi, iv after 10 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.6 % ID/g Drug uptake in CD1 mouse cortex at 0.1 mCi, iv after 30 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.62 % ID/g Drug uptake in CD1 mouse brain at 0.1 mCi, iv after 60 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.63 % ID/g Drug uptake in CD1 mouse cerebellum at 0.1 mCi, iv after 10 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.63 % ID/g Drug uptake in CD1 mouse cortex at 0.1 mCi, iv after 10 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.65 % ID/g Drug uptake in CD1 mouse cortex at 0.1 mCi, iv after 60 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.65 % ID/g Drug uptake in CD1 mouse hippocampus at 0.1 mCi, iv after 90 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.66 % ID/g Drug uptake in CD1 mouse cortex at 0.1 mCi, iv after 90 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.71 % ID/g Drug uptake in CD1 mouse hippocampus at 0.1 mCi, iv after 60 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.74 % ID/g Drug uptake in CD1 mouse hypothalamus at 0.1 mCi, iv after 60 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 0.86 % ID/g Drug uptake in CD1 mouse hypothalamus at 0.1 mCi, iv after 90 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 1.87 % ID/g Drug uptake in CD1 mouse blood at 0.1 mCi, iv after 30 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 2.01 % ID/g Drug uptake in CD1 mouse blood at 0.1 mCi, iv after 90 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 2.01 % ID/g Drug uptake in CD1 mouse blood at 0.1 mCi, iv after 90 mins in presence of (S)-6-(4-Fluorophenoxy)-3-(piperidin-3-ylmethyl)-2-o-tolylquinazolin-4(3H)-one ChEMBL. 21388815
Drug uptake (ADMET) = 2.09 % ID/g Drug uptake in CD1 mouse muscle at 0.1 mCi, iv after 90 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 2.14 % ID/g Drug uptake in CD1 mouse blood at 0.1 mCi, iv after 10 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 2.22 % ID/g Drug uptake in CD1 mouse muscle at 0.1 mCi, iv after 90 mins in presence of (S)-6-(4-Fluorophenoxy)-3-(piperidin-3-ylmethyl)-2-o-tolylquinazolin-4(3H)-one ChEMBL. 21388815
Drug uptake (ADMET) = 2.94 % ID/g Drug uptake in CD1 mouse heart at 0.1 mCi, iv after 90 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 3.02 % ID/g Drug uptake in CD1 mouse muscle at 0.1 mCi, iv after 30 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 3.74 % ID/g Drug uptake in CD1 mouse heart at 0.1 mCi, iv after 90 mins in presence of (S)-6-(4-Fluorophenoxy)-3-(piperidin-3-ylmethyl)-2-o-tolylquinazolin-4(3H)-one ChEMBL. 21388815
Drug uptake (ADMET) = 3.79 % ID/g Drug uptake in CD1 mouse muscle at 0.1 mCi, iv after 10 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 3.91 % ID/g Drug uptake in CD1 mouse heart at 0.1 mCi, iv after 30 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 5.11 % ID/g Drug uptake in CD1 mouse heart at 0.1 mCi, iv after 10 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 13.46 % ID/g Drug uptake in CD1 mouse liver at 0.1 mCi, iv after 90 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 14.6 % ID/g Drug uptake in CD1 mouse liver at 0.1 mCi, iv after 30 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 14.74 % ID/g Drug uptake in CD1 mouse lung at 0.1 mCi, iv after 90 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 14.77 % ID/g Drug uptake in CD1 mouse liver at 0.1 mCi, iv after 90 mins in presence of (S)-6-(4-Fluorophenoxy)-3-(piperidin-3-ylmethyl)-2-o-tolylquinazolin-4(3H)-one ChEMBL. 21388815
Drug uptake (ADMET) = 16.28 % ID/g Drug uptake in CD1 mouse lung at 0.1 mCi, iv after 90 mins in presence of (S)-6-(4-Fluorophenoxy)-3-(piperidin-3-ylmethyl)-2-o-tolylquinazolin-4(3H)-one ChEMBL. 21388815
Drug uptake (ADMET) = 18.63 % ID/g Drug uptake in CD1 mouse liver at 0.1 mCi, iv after 10 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 24.02 % ID/g Drug uptake in CD1 mouse lung at 0.1 mCi, iv after 30 mins by gamma scintillation counting ChEMBL. 21388815
Drug uptake (ADMET) = 26.44 % ID/g Drug uptake in CD1 mouse lung at 0.1 mCi, iv after 10 mins by gamma scintillation counting ChEMBL. 21388815

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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