Detailed information for compound 434276

Basic information

Technical information
  • TDR Targets ID: 434276
  • Name: 6-(4-chlorophenyl)-3-[[1-(2-methoxyethyl)pipe ridin-3-yl]methyl]-2-(2-methylphenyl)quinazol in-4-one
  • MW: 502.047 | Formula: C30H32ClN3O2
  • H donors: 0 H acceptors: 1 LogP: 5.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCN1CCCC(C1)Cn1c(nc2c(c1=O)cc(cc2)c1ccc(cc1)Cl)c1ccccc1C
  • InChi: 1S/C30H32ClN3O2/c1-21-6-3-4-8-26(21)29-32-28-14-11-24(23-9-12-25(31)13-10-23)18-27(28)30(35)34(29)20-22-7-5-15-33(19-22)16-17-36-2/h3-4,6,8-14,18,22H,5,7,15-17,19-20H2,1-2H3
  • InChiKey: BEASFCMYLAUGDO-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-(4-chlorophenyl)-3-[[1-(2-methoxyethyl)-3-piperidyl]methyl]-2-(o-tolyl)quinazolin-4-one
  • 6-(4-chlorophenyl)-3-[[1-(2-methoxyethyl)-3-piperidinyl]methyl]-2-(o-tolyl)-4-quinazolinone
  • 6-(4-chlorophenyl)-3-[[1-(2-methoxyethyl)-3-piperidyl]methyl]-2-(2-methylphenyl)quinazolin-4-one
  • 6-(4-chlorophenyl)-3-[[1-(2-methoxyethyl)-3-piperidinyl]methyl]-2-(2-methylphenyl)-4-quinazolinone

Targets

Known targets for this compound

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.1277 1 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Echinococcus granulosus Tubulin beta 2C chain 0.0028 0.0135 1
Trypanosoma brucei beta tubulin 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Echinococcus granulosus beta tubulin 0.0028 0.0135 1
Loa Loa (eye worm) BEN-1 protein 0.0028 0.0135 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0135 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0028 0.0135 1
Loa Loa (eye worm) BEN-1 protein 0.0028 0.0135 1
Trichomonas vaginalis tubulin beta chain, putative 0.0028 0.0135 1
Trypanosoma cruzi beta tubulin, putative 0.0028 0.0135 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0135 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0135 1
Echinococcus multilocularis tubulin subunit beta 0.0028 0.0135 1
Trichomonas vaginalis tubulin, putative 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0028 0.0135 1
Giardia lamblia Beta tubulin 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Echinococcus multilocularis tubulin beta 1 chain 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Toxoplasma gondii beta-tubulin, putative 0.0028 0.0135 1
Brugia malayi Tubulin beta-1 chain 0.0028 0.0135 1
Plasmodium falciparum tubulin beta chain 0.0028 0.0135 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0135 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Trypanosoma brucei beta tubulin 0.0028 0.0135 1
Brugia malayi beta-tubulin, identical 0.0028 0.0135 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0135 1
Echinococcus granulosus tubulin subunit beta 0.0028 0.0135 1
Giardia lamblia Beta tubulin 0.0028 0.0135 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0028 0.0135 1
Toxoplasma gondii beta-1 tubulin, putative 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Toxoplasma gondii beta tubulin 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0028 0.0135 1
Echinococcus granulosus tubulin beta 1 chain 0.0028 0.0135 1
Echinococcus granulosus Tubulin beta 2C chain 0.0028 0.0135 1
Schistosoma mansoni tubulin subunit beta 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Echinococcus multilocularis beta tubulin 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Entamoeba histolytica tubulin family protein 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0028 0.0135 1
Echinococcus granulosus Tubulin beta 2C chain 0.0028 0.0135 1
Giardia lamblia Beta tubulin 0.0028 0.0135 1
Loa Loa (eye worm) tubulin beta chain 0.0028 0.0135 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0028 0.0135 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0028 0.0135 1
Echinococcus granulosus Tubulin beta 2C chain 0.0028 0.0135 1
Loa Loa (eye worm) beta-tubulin 0.0028 0.0135 1
Plasmodium vivax tubulin beta chain, putative 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Echinococcus granulosus beta tubulin 0.0028 0.0135 1
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.1277 1 0.5
Leishmania major beta tubulin 0.0028 0.0135 1
Echinococcus granulosus Tubulin beta 2C chain 0.0028 0.0135 1
Trypanosoma brucei beta tubulin 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Echinococcus multilocularis beta tubulin 0.0028 0.0135 1
Trypanosoma brucei beta tubulin 0.0028 0.0135 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0028 0.0135 1
Entamoeba histolytica tubulin family protein 0.0028 0.0135 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0028 0.0135 1
Leishmania major beta tubulin 0.0028 0.0135 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0028 0.0135 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0028 0.0135 1

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 0.14 uM Cmax in Wistar rat at 3 mg/kg, po ChEMBL. 17887659
E/Emax (functional) = -20 % 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) = -20 % Agonist activity at human recombinant GHSR1a expressed in HEK293F cells assessed as stimulation of [35S]GTPgammaS binding relative to ghrelin ChEMBL. 17887659
Kbapp (functional) = 6.4 nM Antagonist activity at human recombinant GHSR1a expressed in HEK293F cells by [35S]GTPgammaS binding assay ChEMBL. 17887659
Kbapp (functional) = 6.4 nM Antagonist activity at human recombinant GHSR1a expressed in HEK293F cells by [35S]GTPgammaS binding assay ChEMBL. 17887659
Ki (binding) = 4 nM Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay ChEMBL. 17887659
Ki (binding) = 4 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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