Detailed information for compound 1402045

Basic information

Technical information
  • TDR Targets ID: 1402045
  • Name: [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[1 -(thiophene-2-carbonyl)pyrrolidin-2-yl]methan one
  • MW: 451.535 | Formula: C20H22FN3O4S2
  • H donors: 0 H acceptors: 4 LogP: 2.16 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCCN1C(=O)c1cccs1
  • InChi: 1S/C20H22FN3O4S2/c21-15-5-7-16(8-6-15)30(27,28)23-12-10-22(11-13-23)19(25)17-3-1-9-24(17)20(26)18-4-2-14-29-18/h2,4-8,14,17H,1,3,9-13H2
  • InChiKey: FQPMNKMSHDICNH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(4-fluorophenyl)sulfonyl-1-piperazinyl]-[1-[oxo-(2-thienyl)methyl]-2-pyrrolidinyl]methanone
  • [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(1-thiophen-2-ylcarbonylpyrrolidin-2-yl)methanone

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1566 0.1697
Schistosoma mansoni chromobox protein 0.0068 0.2963 0.2888
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0911 0.0814
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.2295 0.2545
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0106 0.5
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0911 0.0814
Trichomonas vaginalis chromobox protein, putative 0.0041 0.1013 0.3419
Loa Loa (eye worm) hypothetical protein 0.0147 0.8706 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.4784 0.4728
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0539 0.0503
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0804 0.0812
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1566 0.1697
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0106 0.5
Echinococcus granulosus chromobox protein 1 0.0068 0.2963 0.2888
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0106 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0539 0.0437
Loa Loa (eye worm) hypothetical protein 0.0048 0.1575 0.1708
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.2963 0.3322
Loa Loa (eye worm) hypothetical protein 0.003 0.0209 0.012
Brugia malayi Heterochromatin protein 1 0.0068 0.2963 0.3322
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.1013 0.1055
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1566 0.1697
Brugia malayi chromobox protein homolog 3 0.0038 0.0804 0.0812
Giardia lamblia PHD finger protein 15 0.0028 0.0106 0.5
Trichomonas vaginalis chromobox protein, putative 0.0068 0.2963 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0539 0.0437
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.6469 0.7399
Trichomonas vaginalis chromobox protein, putative 0.0041 0.1013 0.3419
Schistosoma mansoni jumonji domain containing protein 0.0074 0.34 0.3329
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0453 0.0404
Plasmodium falciparum phd finger protein, putative 0.0028 0.0106 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0539 0.0437
Echinococcus granulosus chromobox protein 1 0.0068 0.2963 0.2888
Echinococcus multilocularis chromobox protein 1 0.0068 0.2963 0.2888
Loa Loa (eye worm) hypothetical protein 0.0033 0.0453 0.0404
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0804 0.2714
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.4784 0.4728
Schistosoma mansoni chromobox protein 0.0068 0.2963 0.2888
Schistosoma mansoni hypothetical protein 0.0033 0.0453 0.0351
Trichomonas vaginalis chromobox protein, putative 0.0068 0.2963 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0804 0.2714
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0539 0.0437
Onchocerca volvulus 0.003 0.0209 0.012
Brugia malayi jmjC domain containing protein 0.0034 0.0539 0.0503
Loa Loa (eye worm) hypothetical protein 0.0038 0.0804 0.0812
Loa Loa (eye worm) hypothetical protein 0.0048 0.1566 0.1697
Brugia malayi hypothetical protein 0.0147 0.8706 1
Echinococcus multilocularis chromobox protein 1 0.0068 0.2963 0.2888
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.6469 0.7399
Brugia malayi MH2 domain containing protein 0.0116 0.6469 0.7399
Brugia malayi jmjC domain containing protein 0.0093 0.4784 0.5439
Onchocerca volvulus 0.0147 0.8706 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6169 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) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) 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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