Detailed information for compound 1255900

Basic information

Technical information
  • TDR Targets ID: 1255900
  • Name: 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-pyr idin-2-ylpiperazine
  • MW: 365.878 | Formula: C17H20ClN3O2S
  • H donors: 0 H acceptors: 3 LogP: 3.28 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(Cl)c(cc1S(=O)(=O)N1CCN(CC1)c1ccccn1)C
  • InChi: 1S/C17H20ClN3O2S/c1-13-12-16(14(2)11-15(13)18)24(22,23)21-9-7-20(8-10-21)17-5-3-4-6-19-17/h3-6,11-12H,7-10H2,1-2H3
  • InChiKey: JGLSVMPZPVRRCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(4-chloro-2,5-dimethyl-phenyl)sulfonyl-4-(2-pyridyl)piperazine
  • 1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-(2-pyridyl)piperazine
  • 1-(4-chloro-2,5-dimethyl-phenyl)sulfonyl-4-pyridin-2-yl-piperazine
  • IVK/0022676
  • 1-[(4-chloro-2,5-dimethylphenyl)sulfonyl]-4-(2-pyridinyl)piperazine
  • MLS001001762
  • SMR000499280
  • Oprea1_508564

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota 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
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.5 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.5 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.5 0.5
Trypanosoma brucei unspecified product 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.5 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.5 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 0.5 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.5 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0.5 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.5 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.5 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.5 0.5
Echinococcus granulosus dna polymerase eta 0.0023 0.5 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 35.4813 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) 79.4328 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (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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