Detailed information for compound 1359169

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.451 | Formula: C21H28F6N2
  • H donors: 1 H acceptors: 0 LogP: 6.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1cc(CCN2CCNC[C@@H]2CC2CCCCC2)cc(c1)C(F)(F)F)(F)F
  • InChi: 1S/C21H28F6N2/c22-20(23,24)17-10-16(11-18(13-17)21(25,26)27)6-8-29-9-7-28-14-19(29)12-15-4-2-1-3-5-15/h10-11,13,15,19,28H,1-9,12,14H2/t19-/m0/s1
  • InChiKey: WLEKQVJBUMHQCC-IBGZPJMESA-N  


Substructure search Similarity search

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
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 3 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens insulin-degrading enzyme Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis involved in a-factor processing; Ste23p Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma japonicum ko:K01408 insulysin [EC3.4.24.56], putative Get druggable targets OG5_126910 All targets in OG5_126910
Chlamydia trachomatis insulinase family protease III Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus multilocularis insulin degrading enzyme Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma mansoni nardilysin (M16 family) Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania braziliensis phosphoglycan beta 1,3 galactosyltransferase 5 Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma japonicum ko:K01411 nardilysin [EC3.4.24.61], putative Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus granulosus 3'partial|nardilysin Get druggable targets OG5_126910 All targets in OG5_126910
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Leishmania mexicana peptidase, putative,metallo-peptidase, Clan ME, Family M16 Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus multilocularis nardilysin Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma mansoni insulysin unit 3 (M16 family) Get druggable targets OG5_126910 All targets in OG5_126910
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Trypanosoma brucei gambiense peptidase, putative,metallo-peptidase, Clan ME, Family M16, putative Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania major phosphoglycan beta 1,3 galactosyltransferase 5 Get druggable targets OG5_126910 All targets in OG5_126910
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Schistosoma mansoni insulysin unit 3 (M16 family) Get druggable targets OG5_126910 All targets in OG5_126910
Trypanosoma brucei peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania donovani phosphoglycan beta 1,3 galactosyltransferase 5 Get druggable targets OG5_126910 All targets in OG5_126910
Trypanosoma cruzi peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Trypanosoma congolense peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Cryptosporidium hominis ENSANGP00000016000 Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma mansoni nardilysin (M16 family) Get druggable targets OG5_126910 All targets in OG5_126910
Toxoplasma gondii peptidase M16 inactive domain-containing protein Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus multilocularis nardilysin Get druggable targets OG5_126910 All targets in OG5_126910
Toxoplasma gondii rhoptry metalloprotease toxolysin TLN1 Get druggable targets OG5_126910 All targets in OG5_126910
Trypanosoma cruzi peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus multilocularis nardilysin Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma japonicum ko:K01408 insulysin [EC3.4.24.56], putative Get druggable targets OG5_126910 All targets in OG5_126910
Cryptosporidium parvum peptidaseinsulinase-like peptidase Get druggable targets OG5_126910 All targets in OG5_126910
Schistosoma mansoni insulysin (M16 family) Get druggable targets OG5_126910 All targets in OG5_126910
Cryptosporidium parvum peptidaseinsulinase-like peptidase Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania infantum phosphoglycan beta 1,3 galactosyltransferase 5 Get druggable targets OG5_126910 All targets in OG5_126910
Candida albicans likely protease similar to S. cerevisiae STE23 (YLR389C) involved in a-factor maturation Get druggable targets OG5_126910 All targets in OG5_126910
Candida albicans likely protease similar to S. cerevisiae STE23 (YLR389C) involved in a-factor maturation Get druggable targets OG5_126910 All targets in OG5_126910
Loa Loa (eye worm) insulin-degrading enzyme Get druggable targets OG5_126910 All targets in OG5_126910
Brugia malayi insulin-degrading enzyme Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus granulosus nardilysin Get druggable targets OG5_126910 All targets in OG5_126910
Echinococcus granulosus insulin degrading enzyme Get druggable targets OG5_126910 All targets in OG5_126910
Toxoplasma gondii sporozoite developmental protein Get druggable targets OG5_126910 All targets in OG5_126910
Trypanosoma congolense peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Neospora caninum M16 family peptidase, putative Get druggable targets OG5_126910 All targets in OG5_126910
Toxoplasma gondii insulysin, putative Get druggable targets OG5_126910 All targets in OG5_126910
Neospora caninum Peptidase M16 domain protein, related Get druggable targets OG5_126910 All targets in OG5_126910
Leishmania braziliensis phosphoglycan beta 1,3 galactosyltransferase 5 Get druggable targets OG5_126910 All targets in OG5_126910
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0442 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.482 0.481
Echinococcus multilocularis nardilysin 0.0029 0.0404 0.0385
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0442 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0411 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0411 1 0.5
Echinococcus granulosus insulin degrading enzyme 0.0029 0.0404 0.0404
Schistosoma mansoni nardilysin (M16 family) 0.0029 0.0404 0.0385
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0411 1 1
Giardia lamblia Rrm3p helicase 0.0411 1 0.5
Schistosoma mansoni nardilysin (M16 family) 0.0029 0.0404 0.0385
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0411 1 1
Echinococcus multilocularis geminin 0.0205 0.482 0.481
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0442 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0411 1 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0411 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0442 0.004
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.5157 0.5
Toxoplasma gondii insulysin, putative 0.0028 0.0369 0.8334
Schistosoma mansoni insulysin (M16 family) 0.0016 0.0081 0.0061
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0411 1 1
Echinococcus granulosus 3'partial|nardilysin 0.0029 0.0404 0.0404
Toxoplasma gondii rhoptry metalloprotease toxolysin TLN1 0.0029 0.0404 0.9142
Schistosoma mansoni insulysin unit 3 (M16 family) 0.0029 0.0404 0.0385
Schistosoma mansoni insulysin unit 3 (M16 family) 0.0029 0.0404 0.0385
Loa Loa (eye worm) hypothetical protein 0.0218 0.5157 1
Echinococcus multilocularis insulin degrading enzyme 0.0029 0.0404 0.0385
Schistosoma mansoni hypothetical protein 0.0411 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0442 0.5
Echinococcus granulosus nardilysin 0.0029 0.0404 0.0404
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.002 0.002
Toxoplasma gondii peptidase M16 inactive domain-containing protein 0.0018 0.0117 0.2649
Schistosoma mansoni hypothetical protein 0.0205 0.482 0.481
Echinococcus multilocularis nardilysin 0.0029 0.0404 0.0385
Toxoplasma gondii sporozoite developmental protein 0.0029 0.0404 0.9142
Brugia malayi hypothetical protein 0.003 0.0442 0.0544
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0411 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0442 0.004
Leishmania major hypothetical protein, conserved 0.003 0.0442 0.004
Brugia malayi insulin-degrading enzyme 0.0029 0.0404 0.0468
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0442 0.008
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0442 0.004
Echinococcus multilocularis nardilysin 0.0018 0.0117 0.0097
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0411 1 1
Echinococcus granulosus geminin 0.0205 0.482 0.482
Chlamydia trachomatis insulinase family protease III 0.0029 0.0404 0.5
Brugia malayi N-terminal motif family protein 0.0218 0.5157 1
Trichomonas vaginalis conserved hypothetical protein 0.0411 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 17.571 uM PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681] ChEMBL. No reference
EC50 (binding) > 54.653 uM PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442] ChEMBL. No reference
EC50 (functional) > 54.653 uM PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay to identify fluorescent artifacts and/or optically active compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681] ChEMBL. No reference
IC50 (functional) = 9.679 uM PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE): fluorescence-based cell-based high throughput dose response LDH release assay to identify compounds that are cytotoxic to HEK cells or compromise cell membrane permeability. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681] ChEMBL. No 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
IC50 (functional) = 62.5 uM PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 56.2341 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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.

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