Detailed information for compound 1441763

Basic information

Technical information
  • TDR Targets ID: 1441763
  • Name: 2-(4-fluorophenyl)-N-[(1-methylpyrrol-2-yl)me thyl]ethanamine hydrochloride
  • MW: 268.758 | Formula: C14H18ClFN2
  • H donors: 1 H acceptors: 0 LogP: 2.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CCNCc1cccn1C.Cl
  • InChi: 1S/C14H17FN2.ClH/c1-17-10-2-3-14(17)11-16-9-8-12-4-6-13(15)7-5-12;/h2-7,10,16H,8-9,11H2,1H3;1H
  • InChiKey: AKOUYUCETWHZTB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-fluorophenyl)-N-[(1-methyl-2-pyrrolyl)methyl]ethanamine hydrochloride
  • 2-(4-fluorophenyl)ethyl-[(1-methylpyrrol-2-yl)methyl]amine hydrochloride
  • SMR000115245
  • MLS000594551
  • N-[2-(4-fluorophenyl)ethyl]-N-[(1-methyl-1H-pyrrol-2-yl)methyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens trace amine associated receptor 1 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
Echinococcus multilocularis sex peptide receptor trace amine associated receptor 1 339 aa 281 aa 17.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor 0.0012 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 1 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Onchocerca volvulus 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 1 1
Brugia malayi steroid hormone receptor 0.0012 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 1 1
Brugia malayi nuclear receptor NHR-88 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 1 1
Brugia malayi nuclear hormone receptor 0.0012 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 1 1
Schistosoma mansoni coup transcription factor 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 1 1
Echinococcus granulosus FTZ F1 alpha 0.0012 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.313 uM PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 20.023 uM PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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