Detailed information for compound 1430029

Basic information

Technical information
  • TDR Targets ID: 1430029
  • Name: N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxy-N- [(4-propan-2-ylphenyl)methyl]benzamide
  • MW: 461.571 | Formula: C24H31NO6S
  • H donors: 0 H acceptors: 3 LogP: 3.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)N(C1CCS(=O)(=O)C1)Cc1ccc(cc1)C(C)C
  • InChi: 1S/C24H31NO6S/c1-16(2)18-8-6-17(7-9-18)14-25(20-10-11-32(27,28)15-20)24(26)19-12-21(29-3)23(31-5)22(13-19)30-4/h6-9,12-13,16,20H,10-11,14-15H2,1-5H3
  • InChiKey: VWDSILBPWUURRY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,1-dioxothiolan-3-yl)-N-[(4-isopropylphenyl)methyl]-3,4,5-trimethoxy-benzamide
  • N-(1,1-dioxo-3-thiolanyl)-N-[(4-isopropylphenyl)methyl]-3,4,5-trimethoxybenzamide
  • N-(1,1-diketothiolan-3-yl)-N-(4-isopropylbenzyl)-3,4,5-trimethoxy-benzamide
  • STOCK4S-28767
  • NCGC00100934-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0109 0.5734 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0109 0.5734 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0109 0.5734 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2153 0.2153
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0015 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0109 0.5734 0.591
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0109 0.5734 1
Onchocerca volvulus 0.0015 0 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0015 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0056 0.0097
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2153 0.2153
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0056 0.0056
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0015 0 0.5
Leishmania major fk506-binding protein 1-like protein 0.0109 0.5734 1
Leishmania major peptidylprolyl isomerase-like protein 0.0109 0.5734 1
Entamoeba histolytica hypothetical protein 0.0043 0.1747 0.3047
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0109 0.5734 0.5734
Schistosoma mansoni immunophilin 0.0109 0.5734 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0094 0.4819 0.8404
Loa Loa (eye worm) FKBP5 protein 0.0109 0.5734 0.5734
Schistosoma mansoni immunophilin 0.0109 0.5734 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0109 0.5734 0.5734
Entamoeba histolytica hypothetical protein 0.0043 0.1747 0.3047
Schistosoma mansoni hypothetical protein 0.0034 0.1182 0.2062
Echinococcus multilocularis GPCR, family 2 0.0016 0.0056 0.0097
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0056 0.0097
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0109 0.5734 1
Schistosoma mansoni hypothetical protein 0.0016 0.0056 0.0097
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1747 0.3047
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0109 0.5734 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0109 0.5734 1
Trichomonas vaginalis fk506-binding protein, putative 0.0109 0.5734 0.591
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0015 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0109 0.5734 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0109 0.5734 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0109 0.5734 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0109 0.5734 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0056 0.0056
Echinococcus multilocularis fk506 binding protein 0.0109 0.5734 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0015 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1747 0.3047
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0109 0.5734 0.591
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0034 0.1182 0.1182
Trichomonas vaginalis conserved hypothetical protein 0.0173 0.9701 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0056 0.0097
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0109 0.5734 1
Schistosoma mansoni immunophilin 0.0094 0.4819 0.8404
Brugia malayi hypothetical protein 0.0043 0.1747 0.1747
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2153 0.2153
Onchocerca volvulus 0.0015 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0109 0.5734 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1182 0.1182
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0056 0.0056
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0094 0.4819 0.8404
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0109 0.5734 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.2153 0.2153
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0109 0.5734 1
Echinococcus granulosus GPCR family 2 0.0016 0.0056 0.0097
Schistosoma mansoni hypothetical protein 0.0043 0.1747 0.3047
Trichomonas vaginalis immunophilin, putative 0.0109 0.5734 0.591
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0109 0.5734 1
Schistosoma mansoni hypothetical protein 0.0016 0.0056 0.0097
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0015 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0056 0.0097
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0109 0.5734 0.5734
Schistosoma mansoni hypothetical protein 0.0016 0.0056 0.0097
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1747 0.3047
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0015 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1747 0.3047
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0015 0 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0056 0.0097
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0109 0.5734 1
Entamoeba histolytica hypothetical protein 0.0043 0.1747 0.3047
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0109 0.5734 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.4819 0.4819

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.3078 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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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