Detailed information for compound 1889654

Basic information

Technical information
  • TDR Targets ID: 1889654
  • Name: 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiop hen-2-ylmethylideneamino)acetamide
  • MW: 307.328 | Formula: C12H13N5O3S
  • H donors: 1 H acceptors: 4 LogP: 1.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1nc(c(c1C)[N+](=O)[O-])C)N/N=C/c1cccs1
  • InChi: 1S/C12H13N5O3S/c1-8-12(17(19)20)9(2)16(15-8)7-11(18)14-13-6-10-4-3-5-21-10/h3-6H,7H2,1-2H3,(H,14,18)/b13-6+
  • InChiKey: XRTNNKAOVLZBAZ-AWNIVKPZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-(2-thienylmethyleneamino)acetamide
  • 2-(3,5-dimethyl-4-nitro-1-pyrazolyl)-N-(2-thienylmethyleneamino)acetamide
  • 2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-(thiophen-2-ylmethylideneamino)ethanamide
  • MLS000332641
  • SMR000435918
  • (3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1-thiophen-2-yl-meth-(E)-ylidene]-hydrazide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens trace amine associated receptor 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis sex peptide receptor trace amine associated receptor 1 339 aa 281 aa 17.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Schistosoma mansoni coup transcription factor 0.0012 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Brugia malayi nuclear receptor NHR-88 0.0012 1 1
Echinococcus granulosus FTZ F1 alpha 0.0012 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 1 1
Brugia malayi steroid hormone receptor 0.0012 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor 0.0012 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 1 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0012 1 1
Onchocerca volvulus 0.0012 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 1 1
Brugia malayi nuclear hormone receptor 0.0012 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.821 uM PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 29.905 uM PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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

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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