Detailed information for compound 1586698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.459 | Formula: C25H23F3N2
  • H donors: 0 H acceptors: 1 LogP: 8.05 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1ccccc1Cc1c(nc2n1ccc1c2cccc1)C1CCCCC1)(F)F
  • InChi: 1S/C25H23F3N2/c26-25(27,28)21-13-7-5-11-19(21)16-22-23(18-9-2-1-3-10-18)29-24-20-12-6-4-8-17(20)14-15-30(22)24/h4-8,11-15,18H,1-3,9-10,16H2
  • InChiKey: RHGWYMBMJLLDGF-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Schistosoma mansoni tar DNA-binding protein 0.0076 0.184 0.184
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0312 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0312 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.184 0.184
Mycobacterium ulcerans proteasome PrcB 0.0312 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0312 1 1
Brugia malayi TAR-binding protein 0.0076 0.184 0.184
Schistosoma mansoni tar DNA-binding protein 0.0076 0.184 0.184
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0312 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.184 0.184
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.184 0.184
Loa Loa (eye worm) RNA binding protein 0.0076 0.184 0.184
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0312 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.184 0.184
Plasmodium falciparum proteasome subunit beta type-5 0.0312 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0023 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1275 0.1275
Schistosoma mansoni hypothetical protein 0.0041 0.0613 0.0613
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4189 0.4189
Onchocerca volvulus Notchless protein homolog 0.0023 0 0.5
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0312 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1275 0.1275
Loa Loa (eye worm) hypothetical protein 0.006 0.1275 0.1275
Loa Loa (eye worm) hypothetical protein 0.0041 0.0613 0.0613
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0312 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0312 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.184 0.184
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0312 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0312 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.184 0.184
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4189 0.4189
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0312 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.184 0.184
Toxoplasma gondii proteasome subunit beta type, putative 0.0312 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0312 1 1
Echinococcus granulosus proteasome prosome macropain 0.0312 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0613 0.0613
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0312 1 1
Brugia malayi RNA binding protein 0.0076 0.184 0.184
Brugia malayi MH2 domain containing protein 0.0144 0.4189 0.4189
Echinococcus granulosus tar DNA binding protein 0.0076 0.184 0.184
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1275 0.1275

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3548 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) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.