Detailed information for compound 1298925
Basic information
Technical information
- TDR Targets ID: 1298925
- Name: 3-(3-chlorophenyl)sulfonyl-2-ethoxy-4,6-dimet hylpyridine
- MW: 325.81 | Formula: C15H16ClNO3S
-
H donors: 0
H acceptors: 3
LogP: 3.71
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCOc1nc(C)cc(c1S(=O)(=O)c1cccc(c1)Cl)C
- InChi: 1S/C15H16ClNO3S/c1-4-20-15-14(10(2)8-11(3)17-15)21(18,19)13-7-5-6-12(16)9-13/h5-9H,4H2,1-3H3
- InChiKey: HRXMHDDRBMAQDP-UHFFFAOYSA-N
Network
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Synonyms
- 3-(3-chlorophenyl)sulfonyl-2-ethoxy-4,6-dimethyl-pyridine
- 9J-303S
- ZINC01403026
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 | bromodomain adjacent to zinc finger domain, 2B | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | PHD-finger family protein | 0.0025 | 0.0518 | 0.0559 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0199 | 0.5 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.0199 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.5614 | 0.5525 |
| Schistosoma mansoni | bromodomain containing protein | 0.0076 | 0.7956 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0199 | 0.5 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.0199 | 0.5 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0027 | 0.0851 | 0.084 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.0199 | 0.5 |
| Echinococcus granulosus | zinc finger protein | 0.0024 | 0.0333 | 0.0188 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3186 | 0.4188 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.0199 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.5614 | 0.6066 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.0199 | 0.5 |
| Echinococcus granulosus | fetal alzheimer antigen falz | 0.0027 | 0.0851 | 0.0914 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.0199 | 0.5 |
| Schistosoma mansoni | zinc finger protein | 0.0024 | 0.0333 | 0.0173 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.0199 | 0.5 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.2863 | 0.2718 |
| Echinococcus multilocularis | zinc finger protein | 0.0024 | 0.0333 | 0.0188 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.0199 | 0.0215 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3186 | 0.4188 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.3611 | 0.3902 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.0199 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0199 | 0.5 |
| Brugia malayi | Bromodomain containing protein | 0.0046 | 0.3599 | 0.3469 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.0199 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.4357 | 0.4709 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.2863 | 0.3434 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.2863 | 0.3093 |
| Echinococcus multilocularis | fetal alzheimer antigen, falz | 0.0027 | 0.0851 | 0.0914 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0199 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.4024 | 0.4348 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.9254 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.5614 | 0.5525 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.5614 | 0.6066 |
| Brugia malayi | PHD-finger family protein | 0.003 | 0.1264 | 0.1086 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0072 | 0.7332 | 1 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0072 | 0.7332 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0025 | 0.0518 | 0.0411 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0199 | 0.5 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0199 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.2119 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.6964 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) | 7.0795 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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) | 79.4328 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) | 79.4328 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | 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.
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
- ChEMBL: CHEMBL1416090
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.