Detailed information for compound 1522093

Basic information

Technical information
  • TDR Targets ID: 1522093
  • Name: N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl )sulfonylpiperazin-1-yl]acetamide
  • MW: 421.443 | Formula: C19H20FN3O5S
  • H donors: 1 H acceptors: 3 LogP: 1.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)OCO2)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)F
  • InChi: 1S/C19H20FN3O5S/c20-14-1-4-16(5-2-14)29(25,26)23-9-7-22(8-10-23)12-19(24)21-15-3-6-17-18(11-15)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,21,24)
  • InChiKey: WHDBSPNUMGQOCF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]acetamide
  • N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanamide
  • EU-0099560
  • MLS000047369
  • N-1,3-benzodioxol-5-yl-2-{4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}acetamide
  • SMR000033380

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 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) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0789 1 1
Loa Loa (eye worm) hypothetical protein 0.0789 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0789 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0133 0.1484 0.1484
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0287 0.0287
Brugia malayi MH2 domain containing protein 0.0144 0.1625 0.1625
Echinococcus granulosus carboxylesterase 5A 0.0789 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0133 0.1484 0.5
Brugia malayi Carboxylesterase family protein 0.0133 0.1484 0.1484
Loa Loa (eye worm) hypothetical protein 0.0133 0.1484 0.1484
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0534 0.0534
Schistosoma mansoni gliotactin 0.0133 0.1484 0.1484
Brugia malayi hypothetical protein 0.0133 0.1484 0.1484
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.1484 0.1484
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.0573 0.0573
Loa Loa (eye worm) hypothetical protein 0.0133 0.1484 0.1484
Loa Loa (eye worm) hypothetical protein 0.0133 0.1484 0.1484
Mycobacterium ulcerans carboxylesterase, LipT 0.0133 0.1484 1
Echinococcus multilocularis neuroligin 0.0133 0.1484 0.1484
Onchocerca volvulus 0.0133 0.1484 0.5
Echinococcus multilocularis acetylcholinesterase 0.0789 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0133 0.1484 0.5
Schistosoma mansoni acetylcholinesterase 0.0133 0.1484 0.1484
Loa Loa (eye worm) hypothetical protein 0.0133 0.1484 0.1484
Schistosoma mansoni neuroligin 3 (S09 family) 0.0133 0.1484 0.1484
Echinococcus granulosus acetylcholinesterase 0.0789 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0133 0.1484 0.1484
Echinococcus multilocularis carboxylesterase 5A 0.0789 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0534 0.0534
Brugia malayi Cytochrome P450 family protein 0.0028 0.0112 0.0112
Onchocerca volvulus 0.0133 0.1484 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0287 0.0287
Onchocerca volvulus 0.0133 0.1484 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.1484 0.1484
Loa Loa (eye worm) hypothetical protein 0.0789 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0534 0.0534
Loa Loa (eye worm) carboxylesterase 0.0133 0.1484 0.1484
Loa Loa (eye worm) carboxylesterase 0.0789 1 1
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0133 0.1484 0.1484
Onchocerca volvulus 0.0133 0.1484 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0133 0.1484 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0112 0.0112
Leishmania major cytochrome p450-like protein 0.0028 0.0112 0.5
Brugia malayi Carboxylesterase family protein 0.0133 0.1484 0.1484
Brugia malayi Cytochrome P450 family protein 0.0063 0.0573 0.0573
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0112 0.0112
Echinococcus multilocularis para nitrobenzyl esterase 0.0133 0.1484 0.1484
Loa Loa (eye worm) carboxylesterase 0.0133 0.1484 0.1484
Echinococcus multilocularis acetylcholinesterase 0.0789 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0112 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.0112 0.0112
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0112 0.5
Brugia malayi Carboxylesterase family protein 0.0133 0.1484 0.1484
Loa Loa (eye worm) hypothetical protein 0.0133 0.1484 0.1484
Echinococcus granulosus acetylcholinesterase 0.0789 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0133 0.1484 0.1484
Mycobacterium tuberculosis Carboxylesterase LipT 0.0133 0.1484 0.5
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0112 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.1484 0.1484
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0133 0.1484 0.5
Brugia malayi Carboxylesterase family protein 0.0789 1 1
Brugia malayi Carboxylesterase family protein 0.0133 0.1484 0.1484
Echinococcus granulosus neuroligin 0.0133 0.1484 0.1484
Schistosoma mansoni hypothetical protein 0.0041 0.0287 0.0287
Onchocerca volvulus 0.0133 0.1484 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1625 0.1625
Echinococcus granulosus BC026374 protein S09 family 0.0133 0.1484 0.1484
Loa Loa (eye worm) hypothetical protein 0.0133 0.1484 0.1484
Loa Loa (eye worm) hypothetical protein 0.006 0.0534 0.0534
Echinococcus granulosus para nitrobenzyl esterase 0.0133 0.1484 0.1484
Echinococcus multilocularis BC026374 protein (S09 family) 0.0133 0.1484 0.1484
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1625 0.1625

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 1.995262315 uM 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) = 3.981071706 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) = 5.011872336 uM 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) = 11.22018454 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
AC50 (functional) = 25.11886432 uM 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
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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