Detailed information for compound 1368072

Basic information

Technical information
  • TDR Targets ID: 1368072
  • Name: (1S)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl ]-1,3,4-oxadiazol-2-yl]ethanamine hydrochlori de
  • MW: 340.656 | Formula: C11H12Cl3N3OS
  • H donors: 1 H acceptors: 2 LogP: 3.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1CSc1nnc(o1)[C@@H](N)C)Cl.Cl
  • InChi: 1S/C11H11Cl2N3OS.ClH/c1-6(14)10-15-16-11(17-10)18-5-7-8(12)3-2-4-9(7)13;/h2-4,6H,5,14H2,1H3;1H/t6-;/m0./s1
  • InChiKey: NELOPKOPXXPPSK-RGMNGODLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1S)-1-[5-[(2,6-dichlorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]ethanamine hydrochloride
  • [(1S)-1-[5-[(2,6-dichlorobenzyl)thio]-1,3,4-oxadiazol-2-yl]ethyl]amine hydrochloride
  • (S)-1-[5-(2,6-Dichloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-ethylamine
  • MLS000557990
  • SMR000148706

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
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
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0595 0.5
Echinococcus multilocularis small conductance calcium activated potassium 0.2469 1 1
Loa Loa (eye worm) hypothetical protein 0.0889 0.3194 0.3194
Schistosoma mansoni calcium-activated potassium channel 0.1687 0.6632 0.6632
Leishmania major carbonic anhydrase-like protein 0.0148 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0148 0 0.5
Schistosoma mansoni hypothetical protein 0.2469 1 1
Schistosoma mansoni calcium-activated potassium channel 0.2469 1 1
Loa Loa (eye worm) hypothetical protein 0.0639 0.2117 0.2117
Brugia malayi Pre-SET motif family protein 0.0251 0.0446 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0148 0 0.5
Onchocerca volvulus 0.0286 0.0595 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0446 0.0446
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0148 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2469 1 1
Loa Loa (eye worm) hypothetical protein 0.0695 0.2359 0.2359
Loa Loa (eye worm) hypothetical protein 0.0798 0.2801 0.2801

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 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) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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