Detailed information for compound 1341181

Basic information

Technical information
  • TDR Targets ID: 1341181
  • Name: 1-(2,1,3-benzothiadiazol-7-ylsulfonyl)-N-[2-( 2-ethylpiperidin-1-yl)ethyl]piperidine-4-carb oxamide
  • MW: 465.633 | Formula: C21H31N5O3S2
  • H donors: 1 H acceptors: 5 LogP: 2.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1CCCCN1CCNC(=O)C1CCN(CC1)S(=O)(=O)c1cccc2c1nsn2
  • InChi: 1S/C21H31N5O3S2/c1-2-17-6-3-4-12-25(17)15-11-22-21(27)16-9-13-26(14-10-16)31(28,29)19-8-5-7-18-20(19)24-30-23-18/h5,7-8,16-17H,2-4,6,9-15H2,1H3,(H,22,27)
  • InChiKey: YFEXPDDFUQOZKU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2,1,3-benzothiadiazol-7-ylsulfonyl)-N-[2-(2-ethyl-1-piperidyl)ethyl]piperidine-4-carboxamide
  • 1-(2,1,3-benzothiadiazol-7-ylsulfonyl)-N-[2-(2-ethyl-1-piperidinyl)ethyl]-4-piperidinecarboxamide
  • N-[2-(2-ethyl-1-piperidyl)ethyl]-1-piazthiol-4-ylsulfonyl-isonipecotamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 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) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
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
Echinococcus granulosus muscleblind protein 0.018 0.5435 0.5435
Trichomonas vaginalis set domain proteins, putative 0.0286 0.9378 0.5
Brugia malayi Muscleblind-like protein 0.018 0.5435 0.5412
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0049 0.0049
Echinococcus multilocularis divalent metal transporter DMT1B 0.0303 1 1
Mycobacterium ulcerans manganese transport protein MntH 0.0303 1 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0303 1 1
Echinococcus multilocularis muscleblind protein 0.018 0.5435 0.5412
Schistosoma mansoni divalent metal transporter DMT1B 0.0303 1 1
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0187 0.5686 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8082 0.8073
Loa Loa (eye worm) hypothetical protein 0.0303 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8082 0.8073
Toxoplasma gondii divalent metal transporter, putative 0.0303 1 1
Loa Loa (eye worm) hypothetical protein 0.0303 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5435 0.5412
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0187 0.5686 1
Echinococcus granulosus divalent metal transporter DMT1B 0.0303 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5435 0.5412
Plasmodium vivax metal transporter, putative 0.0303 1 1
Onchocerca volvulus 0.0286 0.9378 0.9375
Echinococcus multilocularis muscleblind protein 1 0.018 0.5435 0.5412
Plasmodium falciparum transporter, putative 0.0303 1 0.5
Onchocerca volvulus Protein Malvolio homolog 0.0303 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 7.9433 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 19.9526 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) 100 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

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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