Detailed information for compound 1403164

Basic information

Technical information
  • TDR Targets ID: 1403164
  • Name: 3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-e namide
  • MW: 276.331 | Formula: C15H20N2O3
  • H donors: 0 H acceptors: 3 LogP: 3.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N(C(=O)/C=C/c1cccc(c1)[N+](=O)[O-])C(C)C)C
  • InChi: 1S/C15H20N2O3/c1-11(2)16(12(3)4)15(18)9-8-13-6-5-7-14(10-13)17(19)20/h5-12H,1-4H3/b9-8+
  • InChiKey: DIVHLQIHPPWRRY-CMDGGOBGSA-N  

Network

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Synonyms

  • (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide
  • (E)-N,N-diisopropyl-3-(3-nitrophenyl)prop-2-enamide
  • N,N-diisopropyl-3-(3-nitrophenyl)prop-2-enamide
  • N,N-diisopropyl-3-(3-nitrophenyl)acrylamide
  • (E)-N,N-diisopropyl-3-(3-nitrophenyl)acrylamide
  • AG-690/09939054
  • CBDivE_013638
  • ZINC00063802
  • SMR000284070
  • MLS000687102
  • BAS 00568685
  • N,N-Diisopropyl-3-(3-nitro-phenyl)-acrylamide
  • ST5182918

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Echinococcus multilocularis tubulin alpha chain 0.0172 0.6988 0.6988
Trichomonas vaginalis tubulin gamma chain, putative 0.0123 0.4335 0.4008
Echinococcus multilocularis tubulin alpha 3 chain 0.0172 0.6988 0.6988
Brugia malayi Muscleblind-like protein 0.018 0.7447 0.7447
Plasmodium falciparum alpha tubulin 2 0.0172 0.6988 0.6814
Loa Loa (eye worm) tubulin alpha chain 0.0172 0.6988 0.6898
Trichomonas vaginalis tubulin epsilon chain, putative 0.0172 0.6988 0.6814
Echinococcus multilocularis tubulin alpha 0.0123 0.4335 0.4335
Brugia malayi Tubulin alpha chain 0.0053 0.0546 0.0546
Schistosoma mansoni tubulin subunit beta 0.0053 0.0546 0.0546
Trypanosoma brucei alpha tubulin 0.0172 0.6988 0.6814
Trypanosoma cruzi alpha tubulin, putative 0.0172 0.6988 0.6814
Giardia lamblia Gamma tubulin 0.0123 0.4335 0.4008
Onchocerca volvulus 0.007 0.1427 0.5
Echinococcus granulosus tubulin epsilon chain 0.0123 0.4335 0.4335
Treponema pallidum cell division protein FtsZ 0.0053 0.0546 0.5
Brugia malayi Tubulin alpha-2 chain 0.0172 0.6988 0.6988
Echinococcus multilocularis tubulin subunit TubB 0.0172 0.6988 0.6988
Schistosoma mansoni tubulin subunit epsilon 0.0123 0.4335 0.4335
Echinococcus multilocularis tubulin alpha chain 0.0172 0.6988 0.6988
Trypanosoma brucei alpha tubulin 0.0172 0.6988 0.6814
Trichomonas vaginalis tubulin beta chain, putative 0.0172 0.6988 0.6814
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0123 0.4335 0.4008
Trichomonas vaginalis tubulin, putative 0.007 0.1427 0.0932
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Echinococcus multilocularis peroxisome assembly protein 26 0.0172 0.6988 0.6988
Trichomonas vaginalis tubulin alpha chain, putative 0.007 0.1427 0.0932
Trichomonas vaginalis tubulin epsilon chain, putative 0.0172 0.6988 0.6814
Loa Loa (eye worm) alpha-tubulin 0.0172 0.6988 0.6898
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0118 0.408 0.3903
Leishmania major epsilon tubulin, putative 0.0123 0.4335 0.4008
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Entamoeba histolytica tubulin alpha-1 chain 0.0172 0.6988 0.6988
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5477 0.5343
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Echinococcus multilocularis tubulin delta chain 0.0053 0.0546 0.0546
Echinococcus multilocularis tubulin alpha chain 0.0172 0.6988 0.6988
Trichomonas vaginalis tubulin beta chain, putative 0.007 0.1427 0.0932
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.007 0.1427 0.0932
Brugia malayi Tubulin alpha chain 0.0172 0.6988 0.6988
Schistosoma mansoni tubulin subunit alpha 0.0053 0.0546 0.0546
Trypanosoma brucei beta tubulin 0.0123 0.4335 0.4008
Plasmodium vivax tubulin epsilon chain, putative 0.0123 0.4335 0.4008
Echinococcus granulosus Tubulin alpha 1 chain 0.0172 0.6988 0.6988
Schistosoma mansoni tubulin subunit alpha 0.0172 0.6988 0.6988
Leishmania major gamma-tubulin 0.0123 0.4335 0.4008
Loa Loa (eye worm) tubulin alpha 2 0.0118 0.408 0.3903
Loa Loa (eye worm) hypothetical protein 0.0102 0.3198 0.2995
Schistosoma mansoni alpha tubulin 0.0172 0.6988 0.6988
Plasmodium vivax tubulin alpha chain, putative 0.0172 0.6988 0.6814
Loa Loa (eye worm) hypothetical protein 0.018 0.7447 0.7371
Echinococcus multilocularis hypothetical protein 0.0172 0.6988 0.6988
Plasmodium falciparum alpha tubulin 1 0.0172 0.6988 0.6814
Giardia lamblia Alpha-tubulin 0.0172 0.6988 0.6814
Brugia malayi Tubulin beta chain 0.007 0.1427 0.1427
Echinococcus multilocularis tubulin gamma 1 chain 0.0123 0.4335 0.4335
Echinococcus multilocularis muscleblind protein 1 0.018 0.7447 0.7447
Loa Loa (eye worm) tubulin alpha-2 chain 0.0172 0.6988 0.6898
Echinococcus multilocularis Tubulin alpha 1 chain 0.0172 0.6988 0.6988
Trypanosoma brucei epsilon tubulin 0.0123 0.4335 0.4008
Brugia malayi alpha-tubulin 0.0172 0.6988 0.6988
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0053 0.0546 0.5
Trypanosoma brucei alpha tubulin, putative 0.007 0.1427 0.0932
Brugia malayi Tubulin beta chain 0.0053 0.0546 0.0546
Trichomonas vaginalis tubulin, putative 0.007 0.1427 0.0932
Echinococcus multilocularis tubulin epsilon chain 0.0123 0.4335 0.4335
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Trichomonas vaginalis tubulin beta chain, putative 0.0172 0.6988 0.6814
Trichomonas vaginalis tubulin alpha chain, putative 0.007 0.1427 0.0932
Echinococcus multilocularis tubulin alpha 1C chain 0.0172 0.6988 0.6988
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0172 0.6988 0.6814
Schistosoma mansoni alpha tubulin 0.0172 0.6988 0.6988
Echinococcus granulosus tubulin delta chain 0.0053 0.0546 0.0546
Echinococcus granulosus tubulin gamma 1 chain 0.0123 0.4335 0.4335
Echinococcus granulosus Tubulin alpha 1 chain 0.0172 0.6988 0.6988
Trypanosoma cruzi tubulin gamma chain 0.0123 0.4335 0.4008
Toxoplasma gondii alpha tubulin TUBA1 0.0172 0.6988 0.6814
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Toxoplasma gondii alpha-tubulin I, putative 0.0172 0.6988 0.6814
Echinococcus granulosus alpha tubulin 0.0172 0.6988 0.6988
Echinococcus granulosus peroxisome assembly protein 26 0.0172 0.6988 0.6988
Loa Loa (eye worm) alpha-tubulin 0.0172 0.6988 0.6898
Echinococcus multilocularis muscleblind protein 0.018 0.7447 0.7447
Echinococcus granulosus tubulin alpha 1C chain 0.0172 0.6988 0.6988
Giardia lamblia Alpha-tubulin 0.0172 0.6988 0.6814
Echinococcus granulosus tubulin alpha 1C chain 0.0172 0.6988 0.6988
Trypanosoma brucei alpha tubulin 0.0172 0.6988 0.6814
Loa Loa (eye worm) hypothetical protein 0.018 0.7447 0.7371
Trichomonas vaginalis tubulin gamma chain, putative 0.0123 0.4335 0.4008
Echinococcus multilocularis Tubulin alpha 1 chain 0.0172 0.6988 0.6988
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Loa Loa (eye worm) tubulin gamma chain 0.0123 0.4335 0.4166
Echinococcus multilocularis tubulin alpha 3 chain 0.0172 0.6988 0.6988
Brugia malayi Cell division protein ftsZ 0.0053 0.0546 0.0546
Mycobacterium tuberculosis Cell division protein FtsZ 0.0053 0.0546 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 0.408 0.3903
Loa Loa (eye worm) tubulin alpha-3 chain 0.0102 0.3198 0.2995
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0118 0.408 0.3738
Echinococcus granulosus tubulin alpha 3 chain 0.0172 0.6988 0.6988
Trypanosoma cruzi epsilon tubulin, putative 0.0123 0.4335 0.4008
Plasmodium vivax tubulin gamma chain, putative 0.0123 0.4335 0.4008
Echinococcus multilocularis Tubulin alpha 1 chain 0.0172 0.6988 0.6988
Echinococcus multilocularis tubulin alpha 1C chain 0.0172 0.6988 0.6988
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0102 0.3198 0.2805
Mycobacterium ulcerans cell division protein FtsZ 0.0053 0.0546 0.5
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Echinococcus granulosus tubulin alpha chain 0.0172 0.6988 0.6988
Echinococcus granulosus Tubulin alpha 1 chain 0.0172 0.6988 0.6988
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Brugia malayi Tubulin alpha-2 chain 0.0172 0.6988 0.6988
Schistosoma mansoni tubulin subunit delta 0.0053 0.0546 0.0546
Echinococcus granulosus tubulin alpha chain 0.0172 0.6988 0.6988
Trypanosoma brucei epsilon tubulin 0.0123 0.4335 0.4008
Echinococcus granulosus muscleblind protein 0.018 0.7447 0.7447
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Loa Loa (eye worm) tubulin alpha chain 0.0172 0.6988 0.6898
Trichomonas vaginalis tubulin beta chain, putative 0.0172 0.6988 0.6814
Echinococcus granulosus tubulin alpha chain 0.0172 0.6988 0.6988
Trypanosoma brucei alpha tubulin 0.0172 0.6988 0.6814
Entamoeba histolytica tubulin alpha chain, putative 0.0172 0.6988 0.6988
Loa Loa (eye worm) hypothetical protein 0.0172 0.6988 0.6898
Trichomonas vaginalis tubulin beta chain, putative 0.0172 0.6988 0.6814
Mycobacterium leprae cell division protein FtsZ 0.0053 0.0546 0.5
Schistosoma mansoni alpha tubulin 0.0172 0.6988 0.6988
Brugia malayi tubulin alpha-2 chain 0.0172 0.6988 0.6988
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Entamoeba histolytica tubulin gamma chain 0.0123 0.4335 0.4335
Echinococcus granulosus tubulin alpha chain 0.0172 0.6988 0.6988
Echinococcus granulosus tubulin alpha 3 chain 0.0172 0.6988 0.6988
Brugia malayi MH2 domain containing protein 0.0144 0.5477 0.5477
Echinococcus multilocularis tubulin alpha chain 0.0172 0.6988 0.6988
Loa Loa (eye worm) tubulin beta chain 0.0053 0.0546 0.0263
Brugia malayi Tubulin gamma chain 0.0123 0.4335 0.4335
Plasmodium falciparum tubulin epsilon chain, putative 0.0123 0.4335 0.4008
Trichomonas vaginalis tubulin beta chain, putative 0.0172 0.6988 0.6814
Brugia malayi tubulin alpha chain - mouse 0.0172 0.6988 0.6988
Echinococcus granulosus tubulin alpha chain 0.0172 0.6988 0.6988
Trichomonas vaginalis tubulin beta chain, putative 0.0172 0.6988 0.6814
Plasmodium vivax tubulin alpha chain, putative 0.0172 0.6988 0.6814
Plasmodium falciparum tubulin gamma chain 0.0123 0.4335 0.4008
Schistosoma mansoni tubulin subunit alpha 0.0172 0.6988 0.6988
Leishmania major alpha tubulin 0.0172 0.6988 0.6814
Trypanosoma brucei epsilon tubulin 0.0123 0.4335 0.4008
Loa Loa (eye worm) tubulin alpha 2 0.0118 0.408 0.3903
Trichomonas vaginalis tubulin alpha chain, putative 0.007 0.1427 0.0932
Schistosoma mansoni tubulin subunit alpha 0.0172 0.6988 0.6988
Schistosoma mansoni tubulin subunit gamma 0.0123 0.4335 0.4335
Trichomonas vaginalis tubulin alpha chain, putative 0.0123 0.4335 0.4008
Trypanosoma cruzi epsilon tubulin, putative 0.0123 0.4335 0.4008
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5477 0.5343
Echinococcus granulosus tubulin alpha 0.0123 0.4335 0.4335
Echinococcus multilocularis tubulin alpha chain 0.0172 0.6988 0.6988
Echinococcus granulosus tubulin subunit TubB 0.0172 0.6988 0.6988
Trypanosoma brucei tubulin gamma chain 0.0123 0.4335 0.4008

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 55.7 um PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ] ChEMBL. No reference
EC50 (functional) > 55.7 um PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ] ChEMBL. No reference
Potency (functional) 0.3162 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) 0.9285 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 28.1838 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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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