Detailed information for compound 1875069

Basic information

Technical information
  • TDR Targets ID: 1875069
  • Name: 4-tert-butyl-N-[2-oxo-2-((2E)-2-(thiophen-2-y lmethylidene)hydrazinyl)ethyl]benzamide
  • MW: 343.443 | Formula: C18H21N3O2S
  • H donors: 2 H acceptors: 2 LogP: 3.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CNC(=O)c1ccc(cc1)C(C)(C)C)N/N=C/c1cccs1
  • InChi: 1S/C18H21N3O2S/c1-18(2,3)14-8-6-13(7-9-14)17(23)19-12-16(22)21-20-11-15-5-4-10-24-15/h4-11H,12H2,1-3H3,(H,19,23)(H,21,22)/b20-11+
  • InChiKey: NTLDDWVZKSRAEE-RGVLZGJSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-tert-butyl-N-[2-oxo-2-(2-(thiophen-2-ylmethylidene)hydrazinyl)ethyl]benzamide
  • 4-tert-butyl-N-[2-oxo-2-((N'E)-N'-(2-thienylmethylene)hydrazino)ethyl]benzamide
  • 4-tert-butyl-N-[2-oxo-2-(N'-(2-thienylmethylene)hydrazino)ethyl]benzamide
  • 4-tert-butyl-N-[2-keto-2-((N'E)-N'-(2-thienylmethylene)hydrazino)ethyl]benzamide
  • 4-tert-butyl-N-[2-keto-2-(N'-(2-thienylmethylene)hydrazino)ethyl]benzamide

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 muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein 1 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 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
Echinococcus granulosus muscleblind 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0041 0.1306 0.137
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2403 0.2578
Loa Loa (eye worm) RNA binding protein 0.0072 0.3073 0.3273
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2403 0.2578
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0583 0.5
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3073 0.3049
Brugia malayi Muscleblind-like protein 0.018 0.9321 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0583 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0072 0.3073 0.3273
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0583 0.5
Leishmania major hypothetical protein, conserved 0.0029 0.0583 0.5
Brugia malayi RNA binding protein 0.0072 0.3073 0.3297
Loa Loa (eye worm) hypothetical protein 0.018 0.9321 1
Schistosoma mansoni hypothetical protein 0.0192 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0583 0.5
Schistosoma mansoni hypothetical protein 0.0192 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0583 0.5
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3073 0.3049
Echinococcus multilocularis tar DNA binding protein 0.0072 0.3073 0.3049
Loa Loa (eye worm) hypothetical protein 0.0029 0.0583 0.0591
Brugia malayi RNA recognition motif domain containing protein 0.0072 0.3073 0.3297
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0034 0.0037
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0034 0.0037
Echinococcus granulosus muscleblind protein 0.018 0.9321 0.9318
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3073 0.3049
Loa Loa (eye worm) hypothetical protein 0.018 0.9321 1
Brugia malayi hypothetical protein 0.0029 0.0583 0.0626
Echinococcus multilocularis geminin 0.0192 1 1
Echinococcus granulosus tar DNA binding protein 0.0072 0.3073 0.3049
Echinococcus multilocularis muscleblind protein 0.018 0.9321 0.9318
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3073 0.3049
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3073 0.3049
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1306 0.1402
Schistosoma mansoni hypothetical protein 0.0041 0.1306 0.1277
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2403 0.2551
Loa Loa (eye worm) hypothetical protein 0.006 0.2403 0.2551
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0583 0.5
Loa Loa (eye worm) TAR-binding protein 0.0072 0.3073 0.3273
Brugia malayi TAR-binding protein 0.0072 0.3073 0.3297
Echinococcus multilocularis muscleblind protein 1 0.018 0.9321 0.9318
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0583 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 6.3096 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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

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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