Detailed information for compound 1351493

Basic information

Technical information
  • TDR Targets ID: 1351493
  • Name: 3-(3-chlorophenyl)-5-(2-methylsulfonylphenyl) -1,2,4-oxadiazole
  • MW: 334.777 | Formula: C15H11ClN2O3S
  • H donors: 0 H acceptors: 4 LogP: 3.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)c1noc(n1)c1ccccc1S(=O)(=O)C
  • InChi: 1S/C15H11ClN2O3S/c1-22(19,20)13-8-3-2-7-12(13)15-17-14(18-21-15)10-5-4-6-11(16)9-10/h2-9H,1H3
  • InChiKey: KQRXIVDUPXEGFA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(3-chlorophenyl)-5-(2-mesylphenyl)-1,2,4-oxadiazole
  • ZINC01397977
  • 7L-572S
  • 3-(3-chlorophenyl)-5-[2-(methylsulfonyl)phenyl]-1,2,4-oxadiazole
  • MLS000695081
  • SMR000334716

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2153 0.1681
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5335 0.616
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2153 0.372
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2153 0.372
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Schistosoma mansoni hypothetical protein 0.0041 0.5335 0.5335
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8077 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.4403 0.4403
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8077 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4403 0.4856
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.5335 0.615
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2153 0.1704
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0754
Loa Loa (eye worm) hypothetical protein 0.0019 0.2153 0.1681
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Schistosoma mansoni hypothetical protein 0.0019 0.2153 0.2153
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2153 0.372
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8077 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.2153 0.372
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4688 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0651 0.0651
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0754
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2153 0.1704
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4403 0.4842
Onchocerca volvulus 0.0035 0.4403 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Echinococcus granulosus GPCR family 2 0.0019 0.2153 0.372
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis helicase, putative 0.0008 0.0542 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2153 0.372
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Echinococcus granulosus cpg binding protein 0.0037 0.4688 1
Loa Loa (eye worm) hypothetical protein 0.006 0.8077 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8869 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0657 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) = 1 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay 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) 89.1251 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.