Detailed information for compound 1829444

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.348 | Formula: C18H14FN7O2
  • H donors: 0 H acceptors: 5 LogP: 1.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@H](CN1c1ccc(c(c1)F)c1ccn2c(c1)ncn2)Cn1nncc1
  • InChi: 1S/C18H14FN7O2/c19-16-8-13(25-10-14(28-18(25)27)9-24-6-4-21-23-24)1-2-15(16)12-3-5-26-17(7-12)20-11-22-26/h1-8,11,14H,9-10H2/t14-/m0/s1
  • InChiKey: YQZRXRDKNNOEBQ-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
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0978 1 0.5
Brugia malayi Cation transporter family protein 0.0134 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0978 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) ACC-1 protein 0.0134 0 0.5
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0134 0 0.5
Onchocerca volvulus 0.0134 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0978 1 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0134 0 0.5
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0134 0 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0978 1 1
Brugia malayi Cation transporter family protein 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0134 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0134 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0978 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0134 0 0.5
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0134 0 0.5
Onchocerca volvulus 0.0134 0 0.5
Onchocerca volvulus 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Onchocerca volvulus 0.0134 0 0.5
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Onchocerca volvulus 0.0134 0 0.5
Loa Loa (eye worm) ACC-1 protein 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0134 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0978 1 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0134 0 0.5
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0134 0 0.5
Loa Loa (eye worm) LGC-31 protein 0.0134 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0978 1 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0134 0 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0978 1 0.5
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0134 0 0.5
Giardia lamblia Rrm3p helicase 0.0978 1 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0134 0 0.5
Brugia malayi excitatory GABA receptor EXP-1A 0.0134 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Brugia malayi Cation transporter family protein 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0134 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0134 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0978 1 0.5
Onchocerca volvulus Putative nachr subunit 0.0134 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0978 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0134 0 0.5
Schistosoma mansoni hypothetical protein 0.0978 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0978 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0134 0 0.5
Onchocerca volvulus 0.0134 0 0.5

Activities

Activity type Activity value Assay description Source Reference
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) = 27.9 % 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
Inhibition (binding) = 33.2 % 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

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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