Detailed information for compound 1876558

Basic information

Technical information
  • TDR Targets ID: 1876558
  • Name: (E)-2-cyano-3-dimethylamino-N-[(5,5,5-trifluo ro-4-oxopentan-2-ylidene)amino]prop-2-enamide
  • MW: 290.242 | Formula: C11H13F3N4O2
  • H donors: 1 H acceptors: 3 LogP: 1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\N(C)C)/C(=O)N/N=C(/CC(=O)C(F)(F)F)\C
  • InChi: 1S/C11H13F3N4O2/c1-7(4-9(19)11(12,13)14)16-17-10(20)8(5-15)6-18(2)3/h6H,4H2,1-3H3,(H,17,20)/b8-6+,16-7+
  • InChiKey: ZMOGFZZQCRRGJA-GKQUSARFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-cyano-3-dimethylamino-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]prop-2-enamide
  • 2-cyano-3-dimethylamino-N-[(4,4,4-trifluoro-1-methyl-3-oxo-butylidene)amino]prop-2-enamide
  • (E)-2-cyano-3-dimethylamino-N-[(4,4,4-trifluoro-1-methyl-3-oxo-butylidene)amino]prop-2-enamide
  • 2-cyano-3-dimethylamino-N-[(4,4,4-trifluoro-1-methyl-3-oxobutylidene)amino]prop-2-enamide
  • (E)-2-cyano-3-dimethylamino-N-[(4,4,4-trifluoro-1-methyl-3-oxobutylidene)amino]prop-2-enamide
  • (E)-2-cyano-3-dimethylamino-N-[(4,4,4-trifluoro-3-keto-1-methyl-butylidene)amino]acrylamide
  • 2-cyano-3-dimethylamino-N-[(4,4,4-trifluoro-3-keto-1-methyl-butylidene)amino]acrylamide
  • (E)-2-cyano-3-dimethylamino-N-[(5,5,5-trifluoro-4-oxo-pentan-2-ylidene)amino]prop-2-enamide
  • 2-cyano-3-dimethylamino-N-[(5,5,5-trifluoro-4-oxo-pentan-2-ylidene)amino]prop-2-enamide
  • 6R-0075
  • (E)-2-cyano-3-(dimethylamino)-N'-[(E)-4,4,4-trifluoro-1-methyl-3-oxobutylidene]-2-propenohydrazide
  • MLS000706993
  • SMR000335819

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 polymerase (DNA directed) iota 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.3093 0.3093
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.3093 0.3093
Trypanosoma brucei unspecified product 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Plasmodium vivax DNA repair protein REV1, putative 0.0007 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.3093 0.3093
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 1 0.5
Plasmodium falciparum DNA repair protein REV1, putative 0.0007 0 0.5
Brugia malayi ecdysteroid receptor 0.0012 0.3093 0.3093
Schistosoma mansoni thyroid hormone receptor 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei unspecified product 0.0016 0.55 0.55
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.3093 0.3093
Echinococcus multilocularis dna polymerase eta 0.0023 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 1 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.3093 0.3093
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.3093 0.3093
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.3093 0.3093
Leishmania major DNA polymerase eta, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Schistosoma mansoni nuclear hormone receptor 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.3093 0.3093
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.3093 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.3093 0.3093
Brugia malayi steroid hormone receptor 0.0012 0.3093 0.3093
Onchocerca volvulus 0.0012 0.3093 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.3093 0.3093
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei unspecified product 0.0016 0.55 0.55
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.3093 0.3093
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.3093 0.3093
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase eta, putative 0.0023 1 1
Brugia malayi nuclear hormone receptor 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni DNA polymerase eta 0.0023 1 1
Leishmania major DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.3093 0.3093
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.3093 0.3093
Echinococcus multilocularis dna polymerase kappa 0.0023 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.3093 0.3093
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.3093 0.3093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.3093 0.3093
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.3093 0.3093
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.3093 0.3093
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.3093 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.3093 0.3093
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.3093 0.3093
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.3093 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Echinococcus granulosus dna polymerase eta 0.0023 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.3093 0.3093
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 1 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 1 1
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0007 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.3093 0.3093
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Brugia malayi nuclear receptor NHR-88 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.3093 0.3093
Echinococcus granulosus dna polymerase kappa 0.0023 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.3093 0.3093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.3093 0.3093

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.