Detailed information for compound 434252

Basic information

Technical information
  • TDR Targets ID: 434252
  • Name: 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-(pip eridin-3-ylmethyl)quinazolin-4-one
  • MW: 443.513 | Formula: C27H26FN3O2
  • H donors: 1 H acceptors: 1 LogP: 4.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Oc1ccc2c(c1)c(=O)n(c(n2)c1ccccc1C)CC1CCCNC1
  • InChi: 1S/C27H26FN3O2/c1-18-5-2-3-7-23(18)26-30-25-13-12-22(33-21-10-8-20(28)9-11-21)15-24(25)27(32)31(26)17-19-6-4-14-29-16-19/h2-3,5,7-13,15,19,29H,4,6,14,16-17H2,1H3
  • InChiKey: FKNVILKOXAKHLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(4-fluorophenoxy)-2-(o-tolyl)-3-(3-piperidylmethyl)quinazolin-4-one
  • 6-(4-fluorophenoxy)-2-(o-tolyl)-3-(3-piperidinylmethyl)-4-quinazolinone
  • 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-(3-piperidylmethyl)quinazolin-4-one
  • 6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-(3-piperidinylmethyl)-4-quinazolinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens growth hormone secretagogue receptor Starlite/ChEMBL References
Ovis aries Ghrelin receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Ghrelin receptor   366 aa 310 aa 23.5 %
Echinococcus granulosus orexin receptor type 2 Ghrelin receptor   366 aa 360 aa 23.3 %
Echinococcus multilocularis orexin receptor type 2 Ghrelin receptor   366 aa 358 aa 21.5 %
Schistosoma mansoni rhodopsin-like orphan GPCR growth hormone secretagogue receptor 289 aa 243 aa 23.1 %
Onchocerca volvulus Ghrelin receptor   366 aa 361 aa 20.5 %
Onchocerca volvulus Ghrelin receptor   366 aa 351 aa 22.5 %
Onchocerca volvulus Ghrelin receptor   366 aa 318 aa 23.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Ghrelin receptor   366 aa 299 aa 26.1 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Ghrelin receptor   366 aa 342 aa 22.8 %
Onchocerca volvulus Ghrelin receptor   366 aa 358 aa 20.7 %
Onchocerca volvulus Ghrelin receptor   366 aa 308 aa 22.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Ghrelin receptor   366 aa 329 aa 27.4 %
Schistosoma mansoni rhodopsin-like orphan GPCR Ghrelin receptor   366 aa 313 aa 20.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Ghrelin receptor   366 aa 329 aa 27.4 %
Echinococcus multilocularis g protein coupled receptor Ghrelin receptor   366 aa 339 aa 23.3 %
Onchocerca volvulus Phospholipase d-related homolog Ghrelin receptor   366 aa 304 aa 18.8 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Ghrelin receptor   366 aa 340 aa 22.1 %
Onchocerca volvulus Ghrelin receptor   366 aa 310 aa 20.0 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Ghrelin receptor   366 aa 306 aa 22.2 %
Echinococcus multilocularis dro:myosuppressin receptor Ghrelin receptor   366 aa 380 aa 21.8 %
Loa Loa (eye worm) neuropeptide F receptor Ghrelin receptor   366 aa 306 aa 21.6 %
Schistosoma mansoni adenoreceptor Ghrelin receptor   366 aa 321 aa 26.2 %
Onchocerca volvulus Ghrelin receptor   366 aa 317 aa 23.3 %
Echinococcus granulosus allatostatin A receptor Ghrelin receptor   366 aa 323 aa 25.1 %
Onchocerca volvulus Ghrelin receptor   366 aa 299 aa 23.4 %
Brugia malayi ORL1-like opioid receptor Ghrelin receptor   366 aa 302 aa 24.2 %
Brugia malayi GnHR receptor homolog Ghrelin receptor   366 aa 308 aa 21.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Ghrelin receptor   366 aa 327 aa 20.5 %
Loa Loa (eye worm) hypothetical protein Ghrelin receptor   366 aa 297 aa 24.2 %
Echinococcus granulosus dro:myosuppressin receptor Ghrelin receptor   366 aa 380 aa 21.8 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Ghrelin receptor   366 aa 313 aa 22.4 %
Schistosoma mansoni peptide (allatostatin)-like receptor Ghrelin receptor   366 aa 306 aa 26.1 %
Echinococcus multilocularis allatostatin A receptor Ghrelin receptor   366 aa 323 aa 25.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Ghrelin receptor   366 aa 349 aa 25.5 %
Echinococcus granulosus g protein coupled receptor Ghrelin receptor   366 aa 337 aa 24.3 %
Echinococcus multilocularis fmrfamide receptor Ghrelin receptor   366 aa 295 aa 20.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0598 0.8901 0.5
Schistosoma mansoni hypothetical protein 0.0598 0.8901 0.9846
Mycobacterium ulcerans monoamine oxidase 0.0123 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0605 0.904 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0598 0.8901 0.9846
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0598 0.8901 1
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
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
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
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0123 0 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0123 0 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0605 0.904 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0123 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0123 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0598 0.8901 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
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0123 0 0.5
Mycobacterium ulcerans oxidoreductase 0.0123 0 0.5
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0598 0.8901 0.9846
Brugia malayi amine oxidase, flavin-containing family protein 0.0174 0.096 0.096
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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0598 0.8901 1
Onchocerca volvulus 0.0656 1 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0123 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0123 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0123 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0598 0.8901 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0123 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0605 0.904 0.904
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0123 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0123 0 0.5
Plasmodium vivax hypothetical protein, conserved 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

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 0.04 uM Cmax in Wistar rat at 3 mg/kg, po ChEMBL. 17887659
E/Emax (functional) = 92 % Agonist activity at human recombinant GHSR1a expressed in HEK293F cells assessed as stimulation of [35S]GTPgammaS binding relative to ghrelin ChEMBL. 17887659
E/Emax (functional) = 92 % Agonist activity at human recombinant GHSR1a expressed in HEK293F cells assessed as stimulation of [35S]GTPgammaS binding relative to ghrelin ChEMBL. 17887659
EC50 (functional) = 6.5 nM Agonist activity at human recombinant GHSR1a expressed in HEK293F cells assessed as stimulation of [35S]GTPgammaS binding relative to ghrelin ChEMBL. 17887659
EC50 (functional) = 6.5 nM Agonist activity at human recombinant GHSR1a expressed in HEK293F cells assessed as stimulation of [35S]GTPgammaS binding relative to ghrelin ChEMBL. 17887659
Kbapp (functional) 0 Antagonist activity at human recombinant GHSR1a expressed in HEK293F cells by [35S]GTPgammaS binding assay ChEMBL. 17887659
Ki (binding) = 0.9 nM Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay ChEMBL. 17887659
Ki (binding) = 0.9 nM Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay ChEMBL. 17887659

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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