Detailed information for compound 1423275

Basic information

Technical information
  • TDR Targets ID: 1423275
  • Name: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-thiop hen-2-ylacetamide
  • MW: 311.401 | Formula: C17H17N3OS
  • H donors: 1 H acceptors: 2 LogP: 3.18 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(C)nn(c1C)c1ccccc1)Cc1cccs1
  • InChi: 1S/C17H17N3OS/c1-12-17(18-16(21)11-15-9-6-10-22-15)13(2)20(19-12)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,18,21)
  • InChiKey: BLGNYUIODLVIML-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-2-(2-thienyl)acetamide
  • N-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-2-(2-thienyl)acetamide
  • N-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-2-thiophen-2-yl-ethanamide
  • IDI1_004908
  • ChemDiv2_006193
  • MLS000116661
  • SMR000093625

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens estrogen receptor 2 (ER beta) Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 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
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Latrophilin receptor protein 2 0.0032 0.181 0.181
Echinococcus multilocularis tar DNA binding protein 0.0064 0.562 1
Brugia malayi TAR-binding protein 0.0064 0.562 0.562
Schistosoma mansoni hypothetical protein 0.0032 0.181 0.2915
Schistosoma mansoni tar DNA-binding protein 0.0064 0.562 0.9052
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.6209 0.6209
Schistosoma mansoni tar DNA-binding protein 0.0064 0.562 0.9052
Loa Loa (eye worm) hypothetical protein 0.0069 0.6209 0.6209
Loa Loa (eye worm) hypothetical protein 0.0101 1 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.562 0.562
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.181 0.3221
Schistosoma mansoni tar DNA-binding protein 0.0064 0.562 0.9052
Schistosoma mansoni hypothetical protein 0.0032 0.181 0.2915
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.562 0.9052
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.181 0.3221
Echinococcus granulosus GPCR family 2 0.0032 0.181 0.3221
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.181 0.3221
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.562 0.562
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0 0.5
Brugia malayi RNA binding protein 0.0064 0.562 0.562
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.562 0.562
Echinococcus granulosus tar DNA binding protein 0.0064 0.562 1
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.181 0.3221
Schistosoma mansoni hypothetical protein 0.0032 0.181 0.2915
Echinococcus multilocularis GPCR, family 2 0.0032 0.181 0.3221
Loa Loa (eye worm) hypothetical protein 0.0032 0.181 0.181
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.181 0.181
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.181 0.2915
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.562 0.9052
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.181 0.181
Loa Loa (eye worm) RNA binding protein 0.0064 0.562 0.562
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Schistosoma mansoni hypothetical protein 0.0069 0.6209 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.061098684 um PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)] ChEMBL. No reference
IC50 (binding) = 27.05712 um PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 79.4328 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

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.

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