Detailed information for compound 272210

Basic information

Technical information
  • TDR Targets ID: 272210
  • Name: 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]bu toxy]-3,4-dihydro-1H-quinolin-2-one
  • MW: 407.548 | Formula: C25H33N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.11 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1C)C
  • InChi: 1S/C25H33N3O2/c1-19-6-5-7-24(20(19)2)28-15-13-27(14-16-28)12-3-4-17-30-22-10-8-21-9-11-25(29)26-23(21)18-22/h5-8,10,18H,3-4,9,11-17H2,1-2H3,(H,26,29)
  • InChiKey: ROIODKFPKIFWND-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[4-[4-(2,3-dimethylphenyl)-1-piperazinyl]butoxy]-3,4-dihydro-1H-quinolin-2-one
  • 7-[4-[4-(2,3-dimethylphenyl)piperazino]butoxy]-3,4-dihydrocarbostyril
  • 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydrocarbostyril

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.2274 0.7871 1
Schistosoma mansoni retinoic acid receptor RXR 0.2811 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.2658 0.9396 1
Loa Loa (eye worm) hypothetical protein 0.1985 0.6727 0.9258
Loa Loa (eye worm) nuclear receptor nhr-7B 0.2121 0.7267 1
Brugia malayi nuclear hormone receptor 0.2121 0.7267 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5 nM Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay ChEMBL. 22845053
EC50 (functional) = 200 nM Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay ChEMBL. 22845053
ED50 (functional) = 3.4 uM kg-1 post-synaptic dopamine autoreceptor antagonist activity evaluated by inhibition of the apomorphine-induced stereotyped behavior in mice. ChEMBL. 9513593
ED50 (functional) = 3.4 uM kg-1 post-synaptic dopamine autoreceptor antagonist activity evaluated by inhibition of the apomorphine-induced stereotyped behavior in mice. ChEMBL. 9513593
ED50 (functional) = 9.1 uM kg-1 Inhibition of the GBL-induced increase in DOPA accumulation in mice(DA auto receptor agonist activity) ChEMBL. 9513593
ED50 (functional) = 9.1 uM kg-1 Inhibition of the GBL-induced increase in DOPA accumulation in mice(DA auto receptor agonist activity) ChEMBL. 9513593
ED50 (functional) = 13.5 uM kg-1 Induction of catalepsy in mice ChEMBL. 9513593
ED50 (functional) = 13.5 uM kg-1 Induction of catalepsy in mice ChEMBL. 9513593
ED50 (functional) > 314 uM kg-1 Inhibition of the lethal effects of noradrenaline in mice (alpha-1 induced adrenoreceptor antagonist activity) ChEMBL. 9513593
ED50 (functional) > 314 uM kg-1 Inhibition of the lethal effects of noradrenaline in mice (alpha-1 induced adrenoreceptor antagonist activity) ChEMBL. 9513593
Emax (functional) = 65 % Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay relative to quinpirole ChEMBL. 22845053
Emax (functional) = 74 % Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay relative to Quinpirole ChEMBL. 22845053
Ki (binding) = 8.1 nM Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method ChEMBL. 22845053
Ratio (functional) = 3.9 ratio between ED50 values of DA receptor antagonist activity and catalepsy. ChEMBL. 9513593

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

2 literature references were collected for this gene.

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