Detailed information for compound 37863

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.36 | Formula: C23H24BrN3O
  • H donors: 1 H acceptors: 1 LogP: 4.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(Br)c2c(c1)cccc2)NCCN1CCN(CC1)c1ccccc1
  • InChi: 1S/C23H24BrN3O/c24-22-17-19(16-18-6-4-5-9-21(18)22)23(28)25-10-11-26-12-14-27(15-13-26)20-7-2-1-3-8-20/h1-9,16-17H,10-15H2,(H,25,28)
  • InChiKey: MPSBVAIRNBRYCN-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
Homo sapiens dopamine receptor D3 Starlite/ChEMBL No references
Homo sapiens dopamine receptor D2 Starlite/ChEMBL No 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
Brugia malayi thymidylate synthase 0.1143 0.2349 0.2312
Echinococcus granulosus metabotropic glutamate receptor 5 0.0335 0.0275 0.0275
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.4123 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3008 0.7135 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0272 0.0114 0.0066
Echinococcus multilocularis thymidylate synthase 0.1143 0.2349 0.2349
Brugia malayi hypothetical protein 0.0544 0.081 0.0766
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1143 0.2349 0.2349
Echinococcus granulosus dihydrofolate reductase 0.4123 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3008 0.7135 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0335 0.0275 0.0275
Echinococcus multilocularis dihydrofolate reductase 0.4123 1 1
Chlamydia trachomatis dihydrofolate reductase 0.4123 1 0.5
Echinococcus granulosus thymidylate synthase 0.1143 0.2349 0.2349
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.031 0.0209 0.0209
Loa Loa (eye worm) hypothetical protein 0.0335 0.0275 0.0163
Schistosoma mansoni dihydrofolate reductase 0.4123 1 1
Brugia malayi Dihydrofolate reductase 0.4123 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0544 0.081 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3008 0.7135 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.4123 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.4123 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3008 0.7135 0.5
Onchocerca volvulus 0.1143 0.2349 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3008 0.7135 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1143 0.2349 0.1674
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.4123 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3008 0.7135 0.5
Loa Loa (eye worm) thymidylate synthase 0.1143 0.2349 0.2261

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10 uM Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement. ChEMBL. No reference
Ki (binding) > 10 uM Binding affinity at Dopamine D2 receptors in rat striatum by [3H]-spiperone displacement. ChEMBL. No reference
Ki (binding) > 10 uM Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement. ChEMBL. No reference
Ki (binding) > 10 uM Binding affinity at Dopamine D2 receptors in rat striatum by [3H]-spiperone displacement. ChEMBL. No reference

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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