Detailed information for compound 987449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.301 | Formula: C19H21BrN4
  • H donors: 1 H acceptors: 1 LogP: 4.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cc(CCN2CCN(CC2)c2ccccc2)cc2c1nc[nH]2
  • InChi: 1S/C19H21BrN4/c20-17-12-15(13-18-19(17)22-14-21-18)6-7-23-8-10-24(11-9-23)16-4-2-1-3-5-16/h1-5,12-14H,6-11H2,(H,21,22)
  • InChiKey: FNBRMLSEYFMCPO-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Dopamine D1 receptor Starlite/ChEMBL References
Bos taurus Dopamine D2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 479 aa 22.8 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 430 aa 30.5 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.6 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 28.7 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 455 aa 29.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 398 aa 33.9 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.7 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 464 aa 27.4 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.9 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 464 aa 29.3 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 359 aa 21.4 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D1 receptor   446 aa 393 aa 32.3 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.7 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 446 aa 31.8 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 438 aa 29.9 %
Echinococcus granulosus alpha 1A adrenergic receptor Dopamine D2 receptor   444 aa 466 aa 20.2 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 493 aa 26.8 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 417 aa 23.3 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 489 aa 24.5 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0919 1 0.5
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0919 1 0.5
Leishmania major S-adenosylhomocysteine hydrolase 0.0919 1 0.5
Echinococcus granulosus adenosylhomocysteinase 0.0919 1 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0919 1 1
Loa Loa (eye worm) adenosylhomocysteinase 0.0919 1 0.5
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0919 1 0.5
Plasmodium falciparum adenosylhomocysteinase 0.0919 1 0.5
Toxoplasma gondii adenosylhomocysteinase, putative 0.0919 1 0.5
Entamoeba histolytica adenosylhomocysteinase, putative 0.0919 1 0.5
Echinococcus multilocularis adenosylhomocysteinase 0.0919 1 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0919 1 1
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0919 1 0.5
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0919 1 0.5
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0919 1 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0919 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0919 1 0.5
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0919 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 61.9 nM Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry ChEMBL. 18006194
Ki (binding) > 1000 nM Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry ChEMBL. 18006194

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

No literature references available for this target.

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