Detailed information for compound 1515343

Basic information

Technical information
  • TDR Targets ID: 1515343
  • Name: N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihyd rothiophen-3-yl)cyclopentanecarboxamide
  • MW: 333.445 | Formula: C18H23NO3S
  • H donors: 0 H acceptors: 3 LogP: 2.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(c1cc(C)cc(c1)C)C1C=CS(=O)(=O)C1)C1CCCC1
  • InChi: 1S/C18H23NO3S/c1-13-9-14(2)11-17(10-13)19(16-7-8-23(21,22)12-16)18(20)15-5-3-4-6-15/h7-11,15-16H,3-6,12H2,1-2H3
  • InChiKey: MOVLBAUYQNSOKS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,1-diketo-2,3-dihydrothiophen-3-yl)-N-(3,5-dimethylphenyl)cyclopentanecarboxamide
  • N-(3,5-dimethylphenyl)-N-(1,1-dioxido-2,3-dihydrothien-3-yl)cyclopentanecarboxamide
  • SMR000029058
  • MLS000093440

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 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) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.022 0.0225
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.022 1
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.022 1
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.022 0.0225
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.102 0.1046
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.022 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.022 0.0225
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.022 0.0225
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.022 0.0225
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.022 0.0225
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.022 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.022 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.022 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.022 1
Schistosoma mansoni nuclear hormone receptor 0.001 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.022 0.0225
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.022 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.022 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.022 0.0225
Loa Loa (eye worm) hypothetical protein 0.0211 0.9534 0.9775
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.022 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.022 0.0225
Echinococcus granulosus FTZ F1 alpha 0.001 0.022 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.022 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.022 1
Schistosoma mansoni coup transcription factor 0.001 0.022 1
Brugia malayi nuclear hormone receptor 0.0216 0.9754 1
Loa Loa (eye worm) hypothetical protein 0.001 0.022 0.0225
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.022 0.0225
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.022 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.022 0.0225
Echinococcus multilocularis FTZ F1 alpha 0.001 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.022 0.0225
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.022 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.022 0.0225
Loa Loa (eye worm) hypothetical protein 0.001 0.022 0.0225
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.022 1
Loa Loa (eye worm) hypothetical protein 0.001 0.022 0.0225
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.022 1
Loa Loa (eye worm) hypothetical protein 0.001 0.022 0.0225
Brugia malayi nuclear receptor NHR-88 0.001 0.022 0.0225
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.022 1
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.022 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.022 1
Loa Loa (eye worm) hypothetical protein 0.001 0.022 0.0225
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.022 0.0225
Loa Loa (eye worm) hypothetical protein 0.001 0.022 0.0225
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0216 0.9754 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.022 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.022 0.0225
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.022 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.022 1
Brugia malayi nuclear hormone receptor 0.001 0.022 0.0225
Brugia malayi steroid hormone receptor 0.001 0.022 0.0225
Loa Loa (eye worm) hypothetical protein 0.001 0.022 0.0225
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.022 0.0225
Brugia malayi Cytochrome P450 family protein 0.0027 0.102 0.1046
Loa Loa (eye worm) hypothetical protein 0.001 0.022 0.0225
Brugia malayi Steroid receptor seven-up type 2 0.001 0.022 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.022 0.0225
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.022 0.0225
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.022 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.022 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.022 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.022 1
Brugia malayi ecdysteroid receptor 0.001 0.022 0.0225
Loa Loa (eye worm) steroid hormone receptor 0.001 0.022 0.0225
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.022 0.0225

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 17.7827941 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 35.48133892 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 11.6891 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) 89.1251 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

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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