Detailed information for compound 1387955

Basic information

Technical information
  • TDR Targets ID: 1387955
  • Name: ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]ben zoyl]piperazine-1-carboxylate
  • MW: 435.469 | Formula: C20H22FN3O5S
  • H donors: 1 H acceptors: 4 LogP: 2.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)F
  • InChi: 1S/C20H22FN3O5S/c1-2-29-20(26)24-13-11-23(12-14-24)19(25)15-3-7-17(8-4-15)22-30(27,28)18-9-5-16(21)6-10-18/h3-10,22H,2,11-14H2,1H3
  • InChiKey: AQMDZRLLMJTHHL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester
  • 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylic acid ethyl ester
  • ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]phenyl]carbonylpiperazine-1-carboxylate
  • T5225258
  • MLS000761465
  • SMR000371574

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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
Loa Loa (eye worm) hypothetical protein 0.1279 0.8241 0.8241
Loa Loa (eye worm) hypothetical protein 0.1097 0.7034 0.7034
Trichomonas vaginalis lysine-specific permease, putative 0.0182 0.0967 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0094 0.0381 0.3545
Mycobacterium ulcerans L-asparagine permease AnsP1 0.0182 0.0967 1
Echinococcus granulosus proteasome prosome macropain 0.0094 0.0381 0.0462
Mycobacterium leprae POSSIBLE L-ASPARAGINE PERMEASE ANSP2 (L-ASPARAGINE TRANSPORT PROTEIN) 0.0182 0.0967 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0045 0.0059 0.0071
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0073 0.0242 0.202
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Trypanosoma brucei proteasome beta 6 subunit 0.0073 0.0242 0.4437
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0094 0.0381 0.7786
Brugia malayi Hypothetical 112.3 kDa protein K02A2.3 in chromosome II 0.1279 0.8241 0.8232
Loa Loa (eye worm) hypothetical protein 0.1279 0.8241 0.8241
Loa Loa (eye worm) hypothetical protein 0.1097 0.7034 0.7034
Loa Loa (eye worm) hypothetical protein 0.1279 0.8241 0.8241
Schistosoma mansoni immunophilin 0.0107 0.0472 0.0573
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0107 0.0472 0.0573
Loa Loa (eye worm) hypothetical protein 0.0182 0.0967 0.0967
Trichomonas vaginalis amino acid permease, putative 0.0182 0.0967 1
Brugia malayi hypothetical protein 0.0182 0.0967 0.0923
Trichomonas vaginalis fk506-binding protein, putative 0.0107 0.0472 0.4553
Mycobacterium tuberculosis Possible L-asparagine permease AnsP2 (L-asparagine transport protein) 0.0182 0.0967 1
Loa Loa (eye worm) proteasome subunit beta type 2 0.0045 0.0059 0.0059
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0107 0.0472 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0107 0.0472 0.0573
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0107 0.0472 1
Loa Loa (eye worm) hypothetical protein 0.1279 0.8241 0.8241
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0353 0.2099 0.2547
Loa Loa (eye worm) hypothetical protein 0.0148 0.0741 0.0741
Brugia malayi Amino acid permease family protein 0.1279 0.8241 0.8232
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0045 0.0059 0.0071
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0107 0.0472 1
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0107 0.0472 0.0573
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0045 0.0059 0.0071
Schistosoma mansoni immunophilin 0.0107 0.0472 0.0573
Echinococcus multilocularis proteasome (prosome, macropain) 0.0094 0.0381 0.0462
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0107 0.0472 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0374 0.0374
Loa Loa (eye worm) hypothetical protein 0.1097 0.7034 0.7034
Onchocerca volvulus Solute carrier family 12 member 8 homolog 0.0182 0.0967 1
Brugia malayi proteasome subunit beta type 2 0.0045 0.0059 0.0011
Loa Loa (eye worm) hypothetical protein 0.1097 0.7034 0.7034
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0094 0.0381 0.7843
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0107 0.0472 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0107 0.0472 0.1562
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0107 0.0472 1
Schistosoma mansoni hypothetical protein 0.0043 0.0048 0.0058
Trichomonas vaginalis immunophilin, putative 0.0107 0.0472 0.4553
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0045 0.0059 0.0254
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0094 0.0381 0.7786
Loa Loa (eye worm) hypothetical protein 0.1097 0.7034 0.7034
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0107 0.0472 1
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0073 0.0242 0.4437
Loa Loa (eye worm) hypothetical protein 0.1097 0.7034 0.7034
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1545 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0094 0.0381 1
Echinococcus multilocularis cation chloride cotransporter 0.0182 0.0967 0.1173
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0107 0.0472 0.4553
Echinococcus multilocularis solute carrier family 12 0.1279 0.8241 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0073 0.0242 0.0242
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0094 0.0381 0.7786
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0073 0.0242 0.0294
Mycobacterium ulcerans D-serine/D-alanine/glycine transporter, CycA 0.0182 0.0967 1
Loa Loa (eye worm) hypothetical protein 0.1279 0.8241 0.8241
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0107 0.0472 1
Trichomonas vaginalis gaba permease, putative 0.0182 0.0967 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0107 0.0472 0.4553
Loa Loa (eye worm) hypothetical protein 0.0182 0.0967 0.0967
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0094 0.0381 0.0381
Schistosoma mansoni cation chloride cotransporter 0.0182 0.0967 0.1173
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0107 0.0472 1
Brugia malayi hypothetical protein 0.0148 0.0741 0.0696
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0048 0.0058
Loa Loa (eye worm) hypothetical protein 0.0182 0.0967 0.0967
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0107 0.0472 0.0573
Brugia malayi Amino acid permease family protein 0.0182 0.0967 0.0923
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0048 0.0058
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0094 0.0381 0.0462
Loa Loa (eye worm) hypothetical protein 0.1279 0.8241 0.8241
Leishmania major fk506-binding protein 1-like protein 0.0107 0.0472 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0353 0.2099 0.2547
Trichomonas vaginalis aromatic amino acid transporter, putative 0.0182 0.0967 1
Loa Loa (eye worm) hypothetical protein 0.1279 0.8241 0.8241
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0107 0.0472 1
Loa Loa (eye worm) solute carrier family 12 member 1 0.0182 0.0967 0.0967
Plasmodium vivax proteasome subunit beta type-5, putative 0.0094 0.0381 0.7786
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Schistosoma mansoni solute carrier family 12 k-cl cotransporter 0.0182 0.0967 0.1173
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0073 0.0242 0.0294
Leishmania major proteasome beta 5 subunit, putative 0.0094 0.0381 0.7786
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0073 0.0242 0.5699
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0093 0.0374 0.0454
Plasmodium falciparum proteasome subunit beta type-5 0.0094 0.0381 0.7786
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0107 0.0472 0.0426
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0107 0.0472 0.0426
Mycobacterium tuberculosis Probable D-serine/alanine/glycine transporter protein CycA 0.0182 0.0967 1
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0073 0.0242 0.4437
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0107 0.0472 1
Echinococcus multilocularis fk506 binding protein 0.0107 0.0472 0.0573
Leishmania major peptidylprolyl isomerase-like protein 0.0107 0.0472 1
Loa Loa (eye worm) amino acid permease 0.1279 0.8241 0.8241
Brugia malayi proteasome subunit beta type 1 0.0073 0.0242 0.0195
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0048 0.0058
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter 0.1279 0.8241 1
Brugia malayi solute carrier family 12 member 1 0.0182 0.0967 0.0923
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0107 0.0472 1
Mycobacterium leprae POSSIBLE L-ASPARAGINE PERMEASE ANSP1 (L-ASPARAGINE TRANSPORT PROTEIN) 0.0182 0.0967 1
Loa Loa (eye worm) FKBP5 protein 0.0107 0.0472 0.0472
Trichomonas vaginalis cation chloride cotransporter, putative 0.0182 0.0967 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0107 0.0472 0.0472
Plasmodium vivax proteasome subunit beta type-1, putative 0.0073 0.0242 0.4437
Mycobacterium tuberculosis Probable GABA permease GabP (4-amino butyrate transport carrier) (GAMA-aminobutyrate permease) 0.0182 0.0967 1
Giardia lamblia Proteasome subunit beta type 1 0.0073 0.0242 0.4437
Loa Loa (eye worm) hypothetical protein 0.1097 0.7034 0.7034
Brugia malayi Proteasome A-type and B-type family protein 0.0094 0.0381 0.0334
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0094 0.0381 0.7786
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0073 0.0242 0.4437
Echinococcus granulosus solute carrier family 12 0.1279 0.8241 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0093 0.0374 0.0454
Loa Loa (eye worm) hypothetical protein 0.0148 0.0741 0.0741
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0967 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0073 0.0242 0.0294
Onchocerca volvulus Solute carrier family 12 member 9 homolog 0.0182 0.0967 1
Mycobacterium ulcerans GabA permease GabP 0.0182 0.0967 1
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0073 0.0242 0.4578
Schistosoma mansoni immunophilin 0.0093 0.0374 0.0454
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0073 0.0242 0.4437
Brugia malayi hypothetical protein 0.0182 0.0967 0.0923
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0045 0.0059 0.0071
Echinococcus granulosus cation chloride cotransporter 0.0182 0.0967 0.1173
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0107 0.0472 1
Trichomonas vaginalis cation chloride cotransporter, putative 0.0182 0.0967 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 16.3601 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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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