Detailed information for compound 1879273

Basic information

Technical information
  • TDR Targets ID: 1879273
  • Name: ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]- 3,3-dimethylpentanoate
  • MW: 352.343 | Formula: C15H20N4O6
  • H donors: 1 H acceptors: 5 LogP: 3.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CC(/C(=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/C)(C)C
  • InChi: 1S/C15H20N4O6/c1-5-25-14(20)9-15(3,4)10(2)16-17-12-7-6-11(18(21)22)8-13(12)19(23)24/h6-8,17H,5,9H2,1-4H3/b16-10+
  • InChiKey: FQFQZJLOWSMDPD-MHWRWJLKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethylpentanoate
  • ethyl 4-[(2,4-dinitrophenyl)hydrazono]-3,3-dimethyl-pentanoate
  • ethyl (4E)-4-[(2,4-dinitrophenyl)hydrazono]-3,3-dimethyl-pentanoate
  • (4E)-4-[(2,4-dinitrophenyl)hydrazono]-3,3-dimethylpentanoic acid ethyl ester
  • 4-[(2,4-dinitrophenyl)hydrazono]-3,3-dimethylpentanoic acid ethyl ester
  • 4-[(2,4-dinitrophenyl)hydrazono]-3,3-dimethyl-valeric acid ethyl ester
  • (4E)-4-[(2,4-dinitrophenyl)hydrazono]-3,3-dimethyl-valeric acid ethyl ester
  • ethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-pentanoate
  • ethyl (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-pentanoate
  • MLS000584175
  • SMR000203338
  • ethyl (4E)-4-[(2,4-dinitrophenyl)hydrazono]-3,3-dimethylpentanoate
  • A1133/0052956

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 nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.1183 0.0409
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1316 0.0687
Echinococcus multilocularis chromobox protein 1 0.0084 0.2548 0.4142
Trypanosoma brucei ISWI complex protein 0.0018 0.0125 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0448 0.1638
Leishmania major hypothetical protein, conserved 0.0018 0.0125 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1046 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.1183 0.1321
Onchocerca volvulus 0.005 0.1281 0.0516
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1183 0.0545
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0773 0.5
Echinococcus multilocularis chromobox protein 1 0.0084 0.2548 0.4142
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1044 0.1662
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0203 0.0664
Entamoeba histolytica hypothetical protein 0.0043 0.1046 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0362 0.1299
Schistosoma mansoni hypothetical protein 0.0018 0.0125 0.0352
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0448 0.0678
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1533 0.596
Loa Loa (eye worm) hypothetical protein 0.0046 0.1153 0.1286
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.1281 0.4958
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1046 0.1666
Loa Loa (eye worm) hypothetical protein 0.018 0.61 0.6985
Brugia malayi Bromodomain containing protein 0.0091 0.2785 0.3195
Loa Loa (eye worm) hypothetical protein 0.0052 0.1344 0.1506
Echinococcus multilocularis muscleblind protein 0.018 0.61 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1046 0.1666
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0203 0.0275
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0724 0.1135
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0448 0.0678
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1316 0.0687
Echinococcus granulosus chromobox protein 1 0.0084 0.2548 0.4142
Brugia malayi Bromodomain containing protein 0.0046 0.115 0.1319
Loa Loa (eye worm) hypothetical protein 0.0049 0.1258 0.1408
Echinococcus granulosus muscleblind protein 0.018 0.61 1
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.2548 0.2893
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2104 0.3409
Schistosoma mansoni zinc finger protein 0.0018 0.0125 0.0352
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1533 0.2469
Brugia malayi CHD4 protein 0.0016 0.0036 0.0042
Brugia malayi PHD-finger family protein 0.003 0.0553 0.0634
Trypanosoma cruzi ISWI complex protein 0.0018 0.0125 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1046 0.5
Brugia malayi Pre-SET motif family protein 0.0036 0.0773 0.0887
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1533 0.596
Brugia malayi hypothetical protein 0.0043 0.1046 0.12
Brugia malayi chromobox protein homolog 3 0.0047 0.1183 0.1357
Schistosoma mansoni bromodomain containing protein 0.0076 0.2263 0.8866
Brugia malayi Heterochromatin protein 1 0.0084 0.2548 0.2922
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2548 0.2008
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0773 0.1215
Echinococcus granulosus zinc finger protein 0.0024 0.0315 0.046
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0773 0.2935
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1183 0.0545
Brugia malayi Pre-SET motif family protein 0.0251 0.8719 1
Loa Loa (eye worm) hypothetical protein 0.018 0.61 0.6985
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0203 0.0664
Schistosoma mansoni zinc finger protein 0.0024 0.0315 0.1111
Echinococcus multilocularis zinc finger protein 0.0024 0.0315 0.046
Loa Loa (eye worm) hypothetical protein 0.0037 0.0807 0.0888
Loa Loa (eye worm) hypothetical protein 0.0057 0.1533 0.1724
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2104 0.3409
Loa Loa (eye worm) hypothetical protein 0.0085 0.2595 0.2947
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1533 0.2469
Brugia malayi Muscleblind-like protein 0.018 0.61 0.6997
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0203 0.0275
Schistosoma mansoni chromobox protein 0.0084 0.2548 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8719 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0773 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.2548 0.4142
Entamoeba histolytica hypothetical protein 0.0043 0.1046 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1046 0.4021
Echinococcus multilocularis muscleblind protein 1 0.018 0.61 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1044 0.1662
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.023 0.0223
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0362 0.0376
Schistosoma mansoni hypothetical protein 0.0043 0.1046 0.4021
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2548 0.2008
Schistosoma mansoni chromobox protein 0.0084 0.2548 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.1316 0.0553
Trypanosoma cruzi ISWI complex protein 0.0018 0.0125 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 155.073 uM PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.631 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) 5.2213 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) 7.0795 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (binding) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 14.1254 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 28.1838 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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