Detailed information for compound 287710

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.398 | Formula: C25H27BrN2O2
  • H donors: 1 H acceptors: 1 LogP: 5.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(cc(c2c1cccc2)Br)C(=O)NCCN1CCC(CC1)c1ccccc1
  • InChi: 1S/C25H27BrN2O2/c1-30-24-21-10-6-5-9-20(21)23(26)17-22(24)25(29)27-13-16-28-14-11-19(12-15-28)18-7-3-2-4-8-18/h2-10,17,19H,11-16H2,1H3,(H,27,29)
  • InChiKey: QSGHQJFWJBYZCL-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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

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
Echinococcus granulosus adenosylhomocysteinase 0.0126 0.2331 0.1748
Toxoplasma gondii adenosylhomocysteinase, putative 0.0126 0.2331 0.1748
Echinococcus granulosus adenosine deaminase 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.551 0.5169
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0284 1 1
Onchocerca volvulus Adenosine deaminase homolog 0.0284 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0284 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0284 1 1
Plasmodium falciparum adenosine deaminase 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.551 0.5169
Leishmania major adenine aminohydrolase 0.0284 1 1
Plasmodium vivax adenosine deaminase, putative 0.0284 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0284 1 1
Entamoeba histolytica adenosylhomocysteinase, putative 0.0126 0.2331 0.1748
Schistosoma mansoni AMP deaminase 0.0093 0.0706 0.0706
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0126 0.2331 1
Mycobacterium ulcerans adenosine deaminase 0.0284 1 1
Echinococcus multilocularis adenosine deaminase 0.0284 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0284 1 1
Echinococcus multilocularis adenosylhomocysteinase 0.0126 0.2331 0.1748
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0284 1 1
Brugia malayi Adenosylhomocysteinase 0.0126 0.2331 0.1748
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0126 0.2331 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0126 0.2331 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0284 1 1
Treponema pallidum adenosine deaminase 0.0284 1 0.5
Loa Loa (eye worm) adenosylhomocysteinase 0.0126 0.2331 0.1748
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0126 0.2331 0.1748
Plasmodium falciparum adenosylhomocysteinase 0.0126 0.2331 0.1748
Schistosoma mansoni adenosine deaminase-related 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.551 0.5169
Schistosoma mansoni adenosylhomocysteinase 0.0126 0.2331 0.2331
Schistosoma mansoni adenosine deaminase 0.0284 1 1
Leishmania major S-adenosylhomocysteine hydrolase 0.0126 0.2331 0.1748
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0126 0.2331 0.1748
Loa Loa (eye worm) hypothetical protein 0.0192 0.551 0.5169
Entamoeba histolytica adenosine deaminase, putative 0.0284 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.9 Competitive inhibition of [3H]-spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki ChEMBL. 9083471
Log Ki (binding) = 1.9 nM Competitive inhibition of [3H]-spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki ChEMBL. 9083471

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.