Detailed information for compound 1515768

Basic information

Technical information
  • TDR Targets ID: 1515768
  • Name: (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]eth yl]-5-(phenylmethyl)-4,5-dihydroimidazol-2-am ine
  • MW: 415.375 | Formula: C20H19F6N3
  • H donors: 1 H acceptors: 0 LogP: 4.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=NC[C@@H](N1CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1ccccc1
  • InChi: 1S/C20H19F6N3/c21-19(22,23)15-8-14(9-16(11-15)20(24,25)26)6-7-29-17(12-28-18(29)27)10-13-4-2-1-3-5-13/h1-5,8-9,11,17H,6-7,10,12H2,(H2,27,28)/t17-/m0/s1
  • InChiKey: GZHIEIMWGIISKF-KRWDZBQOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(5S)-5-(benzyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-yl]amine
  • MLS000862855
  • SMR000453267

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0265 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3773 0.3773
Schistosoma mansoni ap endonuclease 0.0019 0.0265 0.0395
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0265 0.0395
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0265 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0265 0.0265
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0374 0.0374
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0265 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0265 0.5
Echinococcus granulosus gamma secretase subunit aph 1 0.0249 0.6705 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3773 0.3773
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0265 0.5
Brugia malayi gamma-secretase subunit aph-1 0.0249 0.6705 0.6705
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0265 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0265 0.5
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0249 0.6705 0.6705
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0265 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.0265 0.0395
Toxoplasma gondii exonuclease III APE 0.0019 0.0265 0.5
Echinococcus multilocularis gamma secretase subunit aph 1 0.0249 0.6705 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0265 0.5
Trypanosoma cruzi Aph-1 protein, putative 0.0097 0.2444 0.2239
Schistosoma mansoni gamma-secretase subunit aph-1 0.0249 0.6705 1
Trypanosoma brucei Aph-1 protein, putative 0.0097 0.2444 0.2239
Loa Loa (eye worm) hypothetical protein 0.0187 0.4976 0.4976
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0265 0.0395
Trypanosoma cruzi Aph-1 protein, putative 0.0097 0.2444 0.2239
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0265 0.0265
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0265 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.3773 0.3773
Brugia malayi Cytochrome P450 family protein 0.0023 0.0374 0.0374

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
Potency (functional) 3.2944 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 3.2944 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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