Detailed information for compound 306204

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.329 | Formula: C21H24BrFN2O4
  • H donors: 2 H acceptors: 2 LogP: 4.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(Br)cc(c(c1C(=O)NC[C@H]1CCCN1Cc1ccc(cc1)F)O)OC
  • InChi: 1S/C21H24BrFN2O4/c1-28-17-10-16(22)20(29-2)18(19(17)26)21(27)24-11-15-4-3-9-25(15)12-13-5-7-14(23)8-6-13/h5-8,10,15,26H,3-4,9,11-12H2,1-2H3,(H,24,27)/t15-/m1/s1
  • InChiKey: GANLYZUTVYDAQW-OAHLLOKOSA-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
Rattus norvegicus Dopamine D2 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 granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major trypanothione reductase 0.0129 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0045 0.1234 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0129 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0045 0.1234 0.5
Treponema pallidum NADH oxidase 0.0045 0.1234 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0129 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0045 0.1234 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0045 0.1234 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0045 0.1234 0.5
Loa Loa (eye worm) glutathione reductase 0.0129 1 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0129 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0129 1 1
Toxoplasma gondii thioredoxin reductase 0.0129 1 1
Plasmodium falciparum glutathione reductase 0.0129 1 1
Plasmodium falciparum thioredoxin reductase 0.0129 1 1
Trypanosoma brucei trypanothione reductase 0.0129 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0045 0.1234 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0045 0.1234 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0045 0.1234 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0045 0.1234 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0045 0.1234 0.1234
Brugia malayi Thioredoxin reductase 0.0129 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0129 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0129 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0045 0.1234 0.5
Plasmodium vivax glutathione reductase, putative 0.0129 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 124 nM Inhibition of [3H]-spiperone binding to rat striatal dopamine receptor D2 was determined in vitro ChEMBL. 1672158
IC50 (binding) = 124 nM Inhibition of [3H]-spiperone binding to rat striatal dopamine receptor D2 was determined in vitro ChEMBL. 1672158

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.

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