Detailed information for compound 166549

Basic information

Technical information
  • TDR Targets ID: 166549
  • Name: 4-[2-[benzyl(methyl)amino]ethyl-methylamino]- 1-(4-fluorophenyl)butan-1-ol
  • MW: 344.466 | Formula: C21H29FN2O
  • H donors: 1 H acceptors: 1 LogP: 3.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCN(Cc1ccccc1)C)CCCC(c1ccc(cc1)F)O
  • InChi: 1S/C21H29FN2O/c1-23(15-16-24(2)17-18-7-4-3-5-8-18)14-6-9-21(25)19-10-12-20(22)13-11-19/h3-5,7-8,10-13,21,25H,6,9,14-17H2,1-2H3
  • InChiKey: BPHPPPLCTOOLKW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[2-[benzyl(methyl)amino]ethyl-methyl-amino]-1-(4-fluorophenyl)butan-1-ol
  • 4-[2-[benzyl(methyl)amino]ethyl-methylamino]-1-(4-fluorophenyl)-1-butanol
  • 1-(4-fluorophenyl)-4-[methyl-[2-[methyl(phenylmethyl)amino]ethyl]amino]butan-1-ol
  • 1-(4-fluorophenyl)-4-[methyl-[2-(methyl-(phenylmethyl)amino)ethyl]amino]butan-1-ol
  • 4-[2-(benzyl-methyl-amino)ethyl-methyl-amino]-1-(4-fluorophenyl)butan-1-ol

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0226 0.5 0.5
Leishmania major cytidine deaminase-like protein 0.0226 0.5 0.5
Echinococcus granulosus cytidine deaminase 0.0226 0.5 0.5
Trypanosoma brucei cytidine deaminase 0.0226 0.5 0.5
Onchocerca volvulus 0.0226 0.5 0.5
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0226 0.5 0.5
Giardia lamblia Cytidine deaminase 0.0226 0.5 0.5
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0226 0.5 0.5
Trypanosoma cruzi cytidine deaminase-like protein 0.0226 0.5 0.5
Onchocerca volvulus 0.0226 0.5 0.5
Echinococcus multilocularis cytidine deaminase 0.0226 0.5 0.5
Mycobacterium ulcerans cytidine deaminase 0.0226 0.5 0.5
Trichomonas vaginalis cytidine deaminase, putative 0.0226 0.5 0.5
Trichomonas vaginalis cytidine deaminase, putative 0.0226 0.5 0.5
Entamoeba histolytica cytidine deaminase, putative 0.0226 0.5 0.5
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0226 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 Percent inhibition of apomorphine-induced stereotypy in rat after an intraperitoneal dose of 50 mg/kg; not tested ChEMBL. 8709130
ED50 (functional) > 50 mg kg-1 Inhibition of apomorphine-induced climbing behavior in mice, after intraperitoneal administration ChEMBL. 8709130
ED50 (functional) > 50 mg kg-1 Inhibition of apomorphine-induced Hyperactivity in mice, after Intraperitoneal administration ChEMBL. 8709130
ED50 (functional) > 50 mg kg-1 Inhibition of apomorphine-induced Hyperactivity in mice, after Intraperitoneal administration ChEMBL. 8709130
ED50 (functional) > 200 mg kg-1 Inhibition of apomorphine-induced climbing behavior in mice, after peroral administration ChEMBL. 8709130
ED50 (functional) > 200 mg kg-1 Inhibition of apomorphine-induced hyperactivity in mice after per oral administration ChEMBL. 8709130
ED50 (functional) > 200 mg kg-1 Inhibition of apomorphine-induced climbing behavior in mice, after peroral administration ChEMBL. 8709130

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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