Detailed information for compound 1213566

Basic information

Technical information
  • TDR Targets ID: 1213566
  • Name: 2,2,2-trifluoro-N-[9-[(2,2,2-trifluoroacetyl) amino]nonyl]acetamide
  • MW: 350.301 | Formula: C13H20F6N2O2
  • H donors: 2 H acceptors: 2 LogP: 4.14 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(F)(F)F)NCCCCCCCCCNC(=O)C(F)(F)F
  • InChi: 1S/C13H20F6N2O2/c14-12(15,16)10(22)20-8-6-4-2-1-3-5-7-9-21-11(23)13(17,18)19/h1-9H2,(H,20,22)(H,21,23)
  • InChiKey: PHNOKEIFKUVTES-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,2,2-trifluoro-N-[9-[(2,2,2-trifluoro-1-oxoethyl)amino]nonyl]acetamide
  • 2,2,2-trifluoro-N-[9-(2,2,2-trifluoroethanoylamino)nonyl]ethanamide
  • 2,2,2-trifluoro-N-{9-[(trifluoroacetyl)amino]nonyl}acetamide
  • MLS000543475
  • SMR000160355
  • STK317579
  • AK-968/41927629

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis reverse transcriptases, putative 0.0031 0.0191 0.0649
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0031 0.0191 0.053
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0042 0.0114
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0044 0.016
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0044 0.016
Schistosoma mansoni protein kinase 0.0031 0.0191 0.0191
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0044 0.0118
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0044 0.016
Giardia lamblia Ribonuclease H 0.0366 0.264 1
Schistosoma mansoni hypothetical protein 0.0031 0.0191 0.0191
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0027 0.007
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0006 0.0158
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0289 0.0805
Brugia malayi hypothetical protein 0.0006 0.0006 0.0017
Schistosoma mansoni serine/threonine protein kinase 0.0031 0.0191 0.0191
Leishmania major ribonuclease H1, putative 0.0366 0.264 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0044 0.1471
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0044 0.1471
Echinococcus granulosus cpg binding protein 0.0037 0.0232 0.0644
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0044 0.016
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.1471
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0044 0.0118
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0044 0.1471
Schistosoma mansoni nuclear receptor 0.0005 0.0001 0.0001
Brugia malayi hypothetical protein 0.0031 0.0191 0.0718
Echinococcus multilocularis ribonuclease H1 0.0366 0.264 0.738
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0289 0.0805
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0044 0.0044
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0044 0.1471
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0006 0.0006
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0366 0.264 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0289 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0031 0.0191 0.0718
Brugia malayi reverse transcriptase 0.0031 0.0191 0.0718
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0044 0.1471
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0044 0.016
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0044 0.0118
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0044 0.0118
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0397 0.2867 0.2728
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.1471
Echinococcus multilocularis RNA directed DNA polymerase 0.0031 0.0191 0.053
Toxoplasma gondii ribonuclease HI protein 0.0366 0.264 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0044 0.0044
Schistosoma mansoni phosphoglucomutase 0.0366 0.264 0.264
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0006 0.0013
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0044 0.016
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0044 0.0118
Brugia malayi nuclear receptor RXR 0.0006 0.0006 0.0017
Schistosoma mansoni nuclear receptor 0.0005 0.0001 0.0001
Brugia malayi RNase H family protein 0.0366 0.264 1
Brugia malayi hypothetical protein 0.0031 0.0191 0.0718
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0042 0.0114
Loa Loa (eye worm) hypothetical protein 0.0006 0.0006 0.0158
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0044 0.016
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0044 0.0044
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0044 0.0118
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0044 0.0044
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0044 0.0118
Onchocerca volvulus 0.0011 0.0044 0.016
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.1471
Brugia malayi hypothetical protein 0.0006 0.0006 0.0017
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0044 0.016
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0006 0.0006
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0031 0.0191 0.053
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0044 0.1471
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0042 0.1413
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0289 0.0289
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Brugia malayi nuclear receptor NHR-88 0.0011 0.0044 0.016
Loa Loa (eye worm) hypothetical protein 0.0006 0.0006 0.0158
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0031 0.0191 0.053
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0031 0.0191 0.053
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0044 0.0044
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0044 0.1471
Trypanosoma cruzi ribonuclease H1, putative 0.0366 0.264 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0217 0.7498
Trichomonas vaginalis reverse transcriptases, putative 0.0031 0.0191 0.0649
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.1471
Brugia malayi hypothetical protein 0.0031 0.0191 0.0718
Schistosoma mansoni cpg binding protein 0.0037 0.0232 0.0232
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0289 0.0289
Onchocerca volvulus Ribonuclease H1 homolog 0.0366 0.264 1
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0031 0.0191 0.053
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0044 0.016
Brugia malayi Zinc knuckle family protein 0.0031 0.0191 0.0718
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0044 0.0118
Schistosoma mansoni nuclear receptor nhr-48 0.0005 0.0001 0.0001
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0001 0.0001
Trypanosoma brucei ribonuclease H1 0.0366 0.264 0.2497
Schistosoma mansoni hypothetical protein 0.0351 0.2529 0.2529
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0031 0.0191 0.053
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.1471
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0031 0.0191 0.053
Trichomonas vaginalis ribonuclease H1, putative 0.0366 0.264 1
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0031 0.0191 0.053
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.3577 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Onchocerca volvulus 0.0031 0.0191 0.0718
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0031 0.0191 0.053
Echinococcus multilocularis cpg binding protein 0.0037 0.0232 0.0644
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0289 0.0805
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Brugia malayi ecdysteroid receptor 0.0011 0.0044 0.016
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0027 0.007
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0044 0.0044
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0044 0.016
Loa Loa (eye worm) hypothetical protein 0.0006 0.0006 0.0158
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0027 0.007
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0044 0.0118
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0044 0.016
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0044 0.0118
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0031 0.0191 0.053
Mycobacterium tuberculosis Possible maturase 0.0031 0.0191 0.5
Brugia malayi steroid hormone receptor 0.0011 0.0044 0.016
Loa Loa (eye worm) hypothetical protein 0.0006 0.0006 0.0158
Echinococcus granulosus ribonuclease H1 0.0366 0.264 0.738
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.1471
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0044 0.016
Schistosoma mansoni coup transcription factor 0.0011 0.0044 0.0044
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0044 0.0118
Trypanosoma brucei ingi protein (ORF1) 0.0397 0.2867 0.2728
Echinococcus granulosus dnaJ subfamily B 0.0494 0.3577 1
Echinococcus granulosus KRAB A domain containing protein 0.0031 0.0191 0.053
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0044 0.0044
Schistosoma mansoni hypothetical protein 0.0494 0.3577 0.3577
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0044 0.016
Trichomonas vaginalis reverse transcriptase [C. elegans], putative 0.0031 0.0191 0.0649
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0044 0.0044
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0044 0.0118
Schistosoma mansoni cpg binding protein 0.0037 0.0232 0.0232
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0289 0.1091
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0289 0.0805
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0044 0.0118
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0044 0.0044
Trypanosoma brucei hypothetical protein, conserved 0.0397 0.2867 0.2728
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0041 0.015
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0502 0.0502
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0044 0.016
Brugia malayi reverse transcriptase 0.0031 0.0191 0.0718
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0044 0.0118
Brugia malayi RNase H family protein 0.0366 0.264 1
Brugia malayi Zinc knuckle family protein 0.0031 0.0191 0.0718
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0005 0.0001 0.0001
Echinococcus multilocularis geminin 0.0351 0.2529 0.7071
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0031 0.0191 0.053
Schistosoma mansoni phosphoglucomutase 0.0366 0.264 0.264
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0031 0.0191 0.053
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0006 0.0017
Trichomonas vaginalis NeSL-1_NeSL reverse transcriptases, putative 0.0031 0.0191 0.0649
Brugia malayi RNase H family protein 0.0366 0.264 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0044 0.0118
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0044 0.016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0044 0.1471
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0044 0.016
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0027 0.0027
Brugia malayi hypothetical protein 0.0031 0.0191 0.0718
Schistosoma mansoni phosphoglucomutase 0.0366 0.264 0.264
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0031 0.0191 0.053
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0044 0.0118
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0044 0.016
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.1471
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0044 0.0044
Trypanosoma brucei unspecified product 0.0397 0.2867 0.2728
Echinococcus granulosus geminin 0.0351 0.2529 0.7071
Trypanosoma cruzi ribonuclease H1, putative 0.0366 0.264 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0044 0.0118
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0001 0.0001
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0006 0.0006 0.0158
Brugia malayi reverse transcriptase 0.0031 0.0191 0.0718
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0044 0.0118
Echinococcus granulosus RNA directed DNA polymerase 0.0031 0.0191 0.053
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0031 0.0191 0.053
Trypanosoma brucei RNA helicase, putative 0.1372 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0289 0.0289
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0005 0.0001 0.0001
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0044 0.016
Schistosoma mansoni cpg binding protein 0.0035 0.0217 0.0217
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0027 0.007
Schistosoma mansoni hypothetical protein 0.0031 0.0191 0.0191
Trypanosoma brucei ingi protein (ORF1) 0.0397 0.2867 0.2728
Brugia malayi CXXC zinc finger family protein 0.0035 0.0217 0.0818
Schistosoma mansoni zinc finger protein 0.0005 0.0001 0.0001
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0006 0.0017
Schistosoma mansoni scy1(yeast) protein kinase-like 0.0031 0.0191 0.0191
Brugia malayi nuclear hormone receptor 0.0011 0.0044 0.016
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0044 0.016
Schistosoma mansoni hypothetical protein 0.0351 0.2529 0.2529
Onchocerca volvulus 0.0035 0.0217 0.0818
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.0191 0.0718
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0006 0.0013
Onchocerca volvulus 0.0031 0.0191 0.0718
Treponema pallidum ribonuclease H (rnhA) 0.0366 0.264 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.1471

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 35.4813 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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