Detailed information for compound 1336447

Basic information

Technical information
  • TDR Targets ID: 1336447
  • Name: 3-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyraz ol-1-yl)-N-(2-ethoxyphenyl)propanamide
  • MW: 434.552 | Formula: C21H30N4O4S
  • H donors: 1 H acceptors: 4 LogP: 2.1 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1NC(=O)CCn1nc(c(c1C)S(=O)(=O)N1CCCCC1)C
  • InChi: 1S/C21H30N4O4S/c1-4-29-19-11-7-6-10-18(19)22-20(26)12-15-25-17(3)21(16(2)23-25)30(27,28)24-13-8-5-9-14-24/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H,22,26)
  • InChiKey: BSRIGWUIIFOJJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3,5-dimethyl-4-(1-piperidylsulfonyl)pyrazol-1-yl]-N-(2-ethoxyphenyl)propanamide
  • 3-[3,5-dimethyl-4-(1-piperidylsulfonyl)-1-pyrazolyl]-N-(2-ethoxyphenyl)propanamide
  • 3-(3,5-dimethyl-4-piperidinosulfonyl-pyrazol-1-yl)-N-(2-ethoxyphenyl)propionamide
  • 3-(3,5-dimethyl-4-piperidin-1-ylsulfonyl-pyrazol-1-yl)-N-(2-ethoxyphenyl)propanamide
  • G402-0962
  • NCGC00130863-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) kappa Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania braziliensis DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma congolense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis DNA polymerase IV / kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus granulosus dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Brugia malayi polk-prov protein Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania braziliensis DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Giardia lamblia DINP protein human, muc B family Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus multilocularis dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis DNA polymerase eta, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium tuberculosis Probable DNA polymerase IV DinX (pol IV 1) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma japonicum ko:K03511 DNA polymerase kappa subunit, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Echinococcus granulosus dna polymerase kappa 0.005 0.7516 1
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.7516 1
Echinococcus multilocularis dna polymerase kappa 0.005 0.7516 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.7516 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.4695 0.4695
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0367 0.0489
Trypanosoma brucei DNA polymerase IV, putative 0.005 0.7516 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0025 0.1865 1
Schistosoma mansoni hypothetical protein 0.0019 0.0367 0.0663
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.005 0.7516 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.4695 0.6246
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.7516 1
Mycobacterium ulcerans DNA polymerase IV 0.005 0.7516 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0367 0.0489
Leishmania major DNA polymerase kappa, putative 0.0025 0.1865 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0025 0.1865 0.2481
Trypanosoma brucei DNA polymerase IV, putative 0.005 0.7516 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.7516 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0367 0.0367
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.7516 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0367 0.0489
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0367 0.0489
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0595 0.0792
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0367 0.0367
Schistosoma mansoni hypothetical protein 0.0041 0.5541 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.7516 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0595 0.0792
Schistosoma mansoni hypothetical protein 0.0019 0.0367 0.0663
Entamoeba histolytica deoxycytidyl transferase, putative 0.0017 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.7516 1
Schistosoma mansoni hypothetical protein 0.0019 0.0367 0.0663
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.7516 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0367 0.0367
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.5652 0.7519
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5541 0.5541
Giardia lamblia DINP protein human, muc B family 0.0025 0.1865 0.5
Mycobacterium ulcerans DNA polymerase IV 0.005 0.7516 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0367 0.0663
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.7516 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0367 0.0367
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.7516 1
Trichomonas vaginalis DNA polymerase eta, putative 0.005 0.7516 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0595 0.0792
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0025 0.1865 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0367 0.0489
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.7516 1
Echinococcus granulosus GPCR family 2 0.0019 0.0367 0.0489
Brugia malayi polk-prov protein 0.0038 0.4695 0.4695
Loa Loa (eye worm) hypothetical protein 0.0041 0.5541 0.5541
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 0.7516 1
Trypanosoma brucei unspecified product 0.0042 0.5652 0.7519
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.4695 0.6246
Trypanosoma brucei DNA polymerase kappa, putative 0.005 0.7516 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0738 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) 5.0119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 13.1154 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 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) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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