Detailed information for compound 1291649

Basic information

Technical information
  • TDR Targets ID: 1291649
  • Name: 3-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl -5-(4-propan-2-ylphenyl)-1,2-thiazole 1,1-dio xide
  • MW: 427.535 | Formula: C23H26FN3O2S
  • H donors: 0 H acceptors: 2 LogP: 4.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=C(c2ccc(cc2)C(C)C)S(=O)(=O)N=C1N1CCN(CC1)c1ccccc1F
  • InChi: 1S/C23H26FN3O2S/c1-16(2)18-8-10-19(11-9-18)22-17(3)23(25-30(22,28)29)27-14-12-26(13-15-27)21-7-5-4-6-20(21)24/h4-11,16H,12-15H2,1-3H3
  • InChiKey: MCPIAWHROAFKEV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-(2-fluorophenyl)piperazin-1-yl]-5-(4-isopropylphenyl)-4-methyl-isothiazole 1,1-dioxide
  • 3-[4-(2-fluorophenyl)-1-piperazinyl]-5-(4-isopropylphenyl)-4-methylisothiazole 1,1-dioxide
  • E013-3150
  • NCGC00120218-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.079 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0415 0.5294 0.5294
Echinococcus multilocularis tumor protein p63 0.0408 0.5193 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0415 0.5294 0.5294
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0426 0.0333
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.079 0.0971
Loa Loa (eye worm) latrophilin receptor protein 2 0.0131 0.1407 0.1407
Loa Loa (eye worm) TAR-binding protein 0.027 0.3309 0.3309
Brugia malayi glutaminase DH11.1 0.0292 0.3603 0.3603
Brugia malayi latrophilin 2 splice variant baaae 0.0284 0.3495 0.3495
Loa Loa (eye worm) hypothetical protein 0.0086 0.079 0.079
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0131 0.1407 0.2237
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0057 0.0383 0.5
Trichomonas vaginalis glutaminase, putative 0.0292 0.3603 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0131 0.1407 0.2237
Schistosoma mansoni tar DNA-binding protein 0.027 0.3309 0.9105
Brugia malayi RNA binding protein 0.027 0.3309 0.3309
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0131 0.1407 0.1407
Brugia malayi Latrophilin receptor protein 2 0.0131 0.1407 0.1407
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.079 1
Schistosoma mansoni tar DNA-binding protein 0.027 0.3309 0.9105
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.079 1
Echinococcus multilocularis tar DNA binding protein 0.027 0.3309 0.6136
Schistosoma mansoni tar DNA-binding protein 0.027 0.3309 0.9105
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0057 0.0383 0.5
Schistosoma mansoni hypothetical protein 0.0131 0.1407 0.332
Loa Loa (eye worm) RNA binding protein 0.027 0.3309 0.3309
Loa Loa (eye worm) hypothetical protein 0.0415 0.5294 0.5294
Loa Loa (eye worm) MH1 domain-containing protein 0.0052 0.0316 0.0316
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0057 0.0383 0.4744
Loa Loa (eye worm) glutaminase 0.0292 0.3603 0.3603
Schistosoma mansoni hypothetical protein 0.0131 0.1407 0.332
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.079 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.027 0.3309 0.3309
Schistosoma mansoni hypothetical protein 0.0131 0.1407 0.332
Loa Loa (eye worm) MH2 domain-containing protein 0.0052 0.0316 0.0316
Schistosoma mansoni hypothetical protein 0.0131 0.1407 0.332
Echinococcus granulosus tar DNA binding protein 0.027 0.3309 0.6136
Schistosoma mansoni tar DNA-binding protein 0.027 0.3309 0.9105
Brugia malayi Calcitonin receptor-like protein seb-1 0.0415 0.5294 0.5294
Loa Loa (eye worm) hypothetical protein 0.006 0.0426 0.0426
Mycobacterium ulcerans glutaminase 0.0292 0.3603 1
Schistosoma mansoni glutaminase 0.0292 0.3603 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.079 1
Loa Loa (eye worm) Smad1 0.0052 0.0316 0.0316
Brugia malayi MH2 domain containing protein 0.0052 0.0316 0.0316
Schistosoma mansoni tar DNA-binding protein 0.027 0.3309 0.9105
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.079 0.0971
Echinococcus granulosus GPCR family 2 0.0131 0.1407 0.2237
Brugia malayi MH1 domain containing protein 0.0052 0.0316 0.0316
Loa Loa (eye worm) glutaminase 2 0.0292 0.3603 0.3603
Echinococcus multilocularis GPCR, family 2 0.0131 0.1407 0.2237
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.079 0.5
Brugia malayi MH2 domain containing protein 0.0052 0.0316 0.0316
Brugia malayi Smad1 0.0052 0.0316 0.0316
Onchocerca volvulus 0.006 0.0426 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.079 1
Brugia malayi TAR-binding protein 0.027 0.3309 0.3309
Schistosoma mansoni hypothetical protein 0.0284 0.3495 0.9672
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.079 0.1442
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.079 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0057 0.0383 0.0137
Brugia malayi Probable ClpP-like protease 0.0086 0.079 0.079
Loa Loa (eye worm) hypothetical protein 0.0131 0.1407 0.1407
Echinococcus granulosus tumor protein p63 0.0408 0.5193 1
Brugia malayi MH1 domain containing protein 0.0052 0.0316 0.0316
Brugia malayi RNA recognition motif domain containing protein 0.027 0.3309 0.3309
Loa Loa (eye worm) hypothetical protein 0.0284 0.3495 0.3495
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0131 0.1407 0.2237
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.079 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0057 0.0383 0.0137
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0131 0.1407 0.2237

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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