Detailed information for compound 924749

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.481 | Formula: C23H26F3N5O
  • H donors: 1 H acceptors: 2 LogP: 4.6 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nc2n(c1)cccc2)NCCCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C23H26F3N5O/c24-23(25,26)18-6-5-7-19(16-18)30-14-12-29(13-15-30)10-4-2-9-27-22(32)20-17-31-11-3-1-8-21(31)28-20/h1,3,5-8,11,16-17H,2,4,9-10,12-15H2,(H,27,32)
  • InChiKey: UDOZPIGWNKAYKX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei fructose-1,6-bisphosphatase 0.2703 1 1
Leishmania major 0.2703 1 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2703 1 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.2703 1 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2703 1 1
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.2703 1 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.2703 1 0.5
Toxoplasma gondii fructose-bisphospatase II 0.2703 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.2703 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.8 nM Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay ChEMBL. 25126833
IC50 (binding) = 60 nM Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhibition of pergolide-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay ChEMBL. 25126833
Inhibition (functional) = 32 % Agonist activity against human D2R expressed in HEK293 cells assessed as inhibition of forskolin-induced adenyl cyclase activity at 10 times Ki relative to quinpirole ChEMBL. 25126833
Inhibition (functional) = 70 % Agonist activity against human D3R expressed in HEK293 cells assessed as inhibition of forskolin-induced adenyl cyclase activity at 10 times Ki relative to quinpirole ChEMBL. 25126833
Ki (binding) = 2.9 nM Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by gamma counting method ChEMBL. 25126833
Ki (binding) = 162 nM Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method ChEMBL. 25126833

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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