Detailed information for compound 1120309

Basic information

Technical information
  • TDR Targets ID: 1120309
  • Name: N-(1-phenylbutan-2-yl)-4-piperidin-1-ylsulfon yl-1H-pyrrole-2-carboxamide
  • MW: 389.512 | Formula: C20H27N3O3S
  • H donors: 2 H acceptors: 3 LogP: 3.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)c1[nH]cc(c1)S(=O)(=O)N1CCCCC1)Cc1ccccc1
  • InChi: 1S/C20H27N3O3S/c1-2-17(13-16-9-5-3-6-10-16)22-20(24)19-14-18(15-21-19)27(25,26)23-11-7-4-8-12-23/h3,5-6,9-10,14-15,17,21H,2,4,7-8,11-13H2,1H3,(H,22,24)
  • InChiKey: MRYZMXGZZMNROC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-(phenylmethyl)propyl]-4-(1-piperidylsulfonyl)-1H-pyrrole-2-carboxamide
  • N-[1-(benzyl)propyl]-4-piperidinosulfonyl-1H-pyrrole-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.578 0.5619
Loa Loa (eye worm) intermediate filament protein 0.0031 0.3579 0.3579
Echinococcus granulosus intermediate filament protein 0.0031 0.3579 0.4021
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.89 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.89 1
Brugia malayi intermediate filament protein 0.0031 0.3579 0.3334
Loa Loa (eye worm) hypothetical protein 0.0019 0.0882 0.0882
Onchocerca volvulus 0.0031 0.3579 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0882 0.0535
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0882 0.0991
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.3579 0.3334
Loa Loa (eye worm) hypothetical protein 0.0041 0.578 0.578
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0367 0.0367
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.89 1
Echinococcus granulosus lamin 0.0031 0.3579 0.4021
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0882 0.0535
Echinococcus multilocularis lamin 0.0031 0.3579 0.4021
Echinococcus granulosus GPCR family 2 0.0019 0.0882 0.0991
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.89 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0882 0.0991
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Echinococcus multilocularis musashi 0.0031 0.3579 0.4021
Schistosoma mansoni lamin 0.0031 0.3579 0.3363
Echinococcus granulosus lamin dm0 0.0031 0.3579 0.4021
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.89 1
Onchocerca volvulus 0.0031 0.3579 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.89 0.8859
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.89 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0882 0.0991
Schistosoma mansoni lamin 0.0031 0.3579 0.3363
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.89 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0882 0.0882
Schistosoma mansoni intermediate filament proteins 0.0031 0.3579 0.3363
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.89 0.89
Schistosoma mansoni hypothetical protein 0.0041 0.578 0.6108
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0882 0.0991
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.3579 0.3579
Loa Loa (eye worm) hypothetical protein 0.0031 0.3579 0.3579
Echinococcus multilocularis lamin dm0 0.0031 0.3579 0.4021
Loa Loa (eye worm) hypothetical protein 0.0031 0.3452 0.3452
Echinococcus multilocularis GPCR, family 2 0.0019 0.0882 0.0991

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9362 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) 11.2202 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) 11.2202 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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

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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