Detailed information for compound 276888

Basic information

Technical information
  • TDR Targets ID: 276888
  • Name: 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methy l]-5-fluoro-2-hydroxy-6-methoxybenzamide
  • MW: 375.233 | Formula: C15H20BrFN2O3
  • H donors: 2 H acceptors: 2 LogP: 3.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCC[C@H]1CNC(=O)c1c(OC)c(F)cc(c1O)Br
  • InChi: 1S/C15H20BrFN2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
  • InChiKey: QRHBABKIRCVUFX-VIFPVBQESA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-fluoro-2-hydroxy-6-methoxy-benzamide
  • 3-bromo-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-5-fluoro-2-hydroxy-6-methoxybenzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dopamine 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
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine receptor   475 aa 398 aa 34.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine receptor   475 aa 405 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0275 1 1
Trypanosoma brucei calpain-like protein, putative 0.0041 0.0503 0.1997
Echinococcus multilocularis calpain A 0.0114 0.3464 0.3118
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0041 0.0503 0.1997
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0114 0.3464 0.3118
Echinococcus granulosus cathepsin b 0.0275 1 1
Giardia lamblia Cathepsin B precursor 0.0091 0.2517 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0091 0.2517 0.5
Loa Loa (eye worm) cathepsin B 0.0091 0.2517 0.2517
Plasmodium vivax calpain, putative 0.0041 0.0503 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0041 0.0503 0.0503
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0275 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0275 1 1
Echinococcus granulosus cathepsin b 0.0275 1 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0091 0.2517 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0041 0.0503 0.0503
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0041 0.0503 0.0503
Trypanosoma brucei antigen, putative 0.0041 0.0503 0.1997
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0114 0.3464 0.3118
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0041 0.0503 0.1997
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0091 0.2517 0.2517
Brugia malayi calpain 7 0.0041 0.0503 0.0503
Onchocerca volvulus 0.0068 0.1591 0.5
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0114 0.3464 0.3118
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0114 0.3464 0.3118
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0041 0.0503 0.0503
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0041 0.0503 0.0503
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0041 0.0503 0.1997
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0041 0.0503 0.1997
Trypanosoma brucei calpain-like protein, putative 0.0041 0.0503 0.1997
Trypanosoma brucei calpain-like protein, putative 0.0041 0.0503 0.1997
Loa Loa (eye worm) hypothetical protein 0.008 0.2094 0.2094
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0091 0.2517 0.2121
Echinococcus multilocularis calpain family protein 1, d 0.008 0.2094 0.1675
Giardia lamblia Cathepsin B precursor 0.0091 0.2517 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0041 0.0503 0.0503
Loa Loa (eye worm) calpain 0.0041 0.0503 0.0503
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0275 1 1
Brugia malayi calpain family protein 1 0.0109 0.3263 0.3263
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0041 0.0503 0.0503
Loa Loa (eye worm) calpain family protein 1 0.0109 0.3263 0.3263
Loa Loa (eye worm) hypothetical protein 0.0109 0.3263 0.3263
Echinococcus multilocularis cathepsin b 0.0275 1 1
Toxoplasma gondii cathepsin B 0.0091 0.2517 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0041 0.0503 0.0503
Loa Loa (eye worm) calpain family protein 1 0.008 0.2094 0.2094
Loa Loa (eye worm) hypothetical protein 0.0275 1 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0041 0.0503 0.1997
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0041 0.0503 0.0503
Entamoeba histolytica calpain large subunit domain III containing protein 0.0029 0 0.5
Giardia lamblia Cathepsin B precursor 0.0091 0.2517 0.5
Echinococcus multilocularis cathepsin b 0.0275 1 1
Entamoeba histolytica protein kinase, putative 0.0029 0 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0109 0.3263 0.2906
Brugia malayi calpain family protein 1 0.0109 0.3263 0.3263
Trypanosoma brucei cysteine peptidase C (CPC) 0.0091 0.2517 1
Trypanosoma brucei calpain-like protein, putative 0.0041 0.0503 0.1997
Echinococcus granulosus calpain A 0.0114 0.3464 0.3118
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0041 0.0503 0.0503
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0275 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1591 0.1591
Loa Loa (eye worm) hypothetical protein 0.0097 0.276 0.276

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.16 uM kg-1 In vivo inhibition of apomorphine induced hyperactivity in rats. ChEMBL. 3941414
ED50 (functional) = 0.42 uM kg-1 In vivo inhibition of apomorphine induced stereotypy in rats. ChEMBL. 3941414
IC50 (binding) = 0.0066 uM Antidopamine activity in vitro by ability to displace [3H]-spiperone from rat brain striatal preparations. ChEMBL. 3941414
IC50 (binding) = 0.0066 uM Antidopamine activity in vitro by ability to displace [3H]-spiperone from rat brain striatal preparations. ChEMBL. 3941414

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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