Detailed information for compound 1529618
Basic information
Technical information
- TDR Targets ID: 1529618
- Name: 5-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-furan-2 -ylethyl)-2-methoxybenzenesulfonamide
- MW: 376.427 | Formula: C18H20N2O5S
-
H donors: 1
H acceptors: 3
LogP: 2.79
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1S(=O)(=O)NCCc1ccco1)c1onc(c1C)C
- InChi: 1S/C18H20N2O5S/c1-12-13(2)20-25-18(12)14-6-7-16(23-3)17(11-14)26(21,22)19-9-8-15-5-4-10-24-15/h4-7,10-11,19H,8-9H2,1-3H3
- InChiKey: QPYJTIPIHZVGSR-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 5-(3,4-dimethylisoxazol-5-yl)-N-[2-(2-furyl)ethyl]-2-methoxy-benzenesulfonamide
- 5-(3,4-dimethyl-5-isoxazolyl)-N-[2-(2-furyl)ethyl]-2-methoxybenzenesulfonamide
- 5-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-furan-2-ylethyl)-2-methoxy-benzenesulfonamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.038 | 0.2825 | 0.2825 |
| Loa Loa (eye worm) | hexokinase | 0.0369 | 0.2735 | 0.2735 |
| Brugia malayi | Hexokinase family protein | 0.1194 | 1 | 1 |
| Echinococcus multilocularis | hexokinase type 2 | 0.1194 | 1 | 1 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.1283 | 0.1283 |
| Trypanosoma cruzi | hexokinase, putative | 0.1194 | 1 | 0.5 |
| Entamoeba histolytica | hexokinase 1 | 0.1194 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.1283 | 0.1283 |
| Echinococcus multilocularis | hexokinase | 0.1194 | 1 | 1 |
| Echinococcus granulosus | hexokinase | 0.1194 | 1 | 1 |
| Loa Loa (eye worm) | hexokinase | 0.0749 | 0.608 | 0.608 |
| Loa Loa (eye worm) | hexokinase type II | 0.1194 | 1 | 1 |
| Onchocerca volvulus | 0.1194 | 1 | 1 | |
| Entamoeba histolytica | hexokinase 2 | 0.1194 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0814 | 0.6655 | 0.6655 |
| Schistosoma mansoni | voltage-gated potassium channel | 0.0222 | 0.144 | 0.144 |
| Trypanosoma brucei | hexokinase | 0.1194 | 1 | 0.5 |
| Trypanosoma brucei | hexokinase, putative | 0.1194 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.1283 | 0.1283 |
| Plasmodium falciparum | hexokinase | 0.1194 | 1 | 0.5 |
| Echinococcus multilocularis | hexokinase | 0.1194 | 1 | 1 |
| Echinococcus granulosus | hexokinase | 0.1194 | 1 | 1 |
| Brugia malayi | Hexokinase family protein | 0.0369 | 0.2735 | 0.2735 |
| Plasmodium vivax | hexokinase, putative | 0.1194 | 1 | 0.5 |
| Echinococcus multilocularis | potassium voltage gated channel subfamily H | 0.0204 | 0.1275 | 0.1275 |
| Onchocerca volvulus | 0.1194 | 1 | 1 | |
| Trypanosoma brucei | hexokinase | 0.1194 | 1 | 0.5 |
| Trichomonas vaginalis | voltage and ligand gated potassium channel, putative | 0.019 | 0.1157 | 0.5 |
| Leishmania major | hexokinase, putative | 0.1194 | 1 | 0.5 |
| Brugia malayi | hexokinase type II | 0.038 | 0.2825 | 0.2825 |
| Echinococcus granulosus | potassium voltage gated channel subfamily H | 0.0204 | 0.1275 | 0.1275 |
| Echinococcus multilocularis | hexokinase | 0.1194 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0177 | 0.1038 | 0.1038 |
| Loa Loa (eye worm) | hexokinase | 0.1194 | 1 | 1 |
| Echinococcus granulosus | geminin | 0.0205 | 0.1283 | 0.1283 |
| Loa Loa (eye worm) | voltage and ligand gated potassium channel | 0.0204 | 0.1275 | 0.1275 |
| Brugia malayi | Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog | 0.0204 | 0.1275 | 0.1275 |
| Loa Loa (eye worm) | hypothetical protein | 0.038 | 0.2825 | 0.2825 |
| Echinococcus granulosus | hexokinase | 0.1194 | 1 | 1 |
| Toxoplasma gondii | hexokinase | 0.1194 | 1 | 0.5 |
| Schistosoma mansoni | hexokinase | 0.1194 | 1 | 1 |
| Leishmania major | hexokinase, putative | 0.1194 | 1 | 0.5 |
| Trypanosoma cruzi | hexokinase, putative | 0.1194 | 1 | 0.5 |
| Onchocerca volvulus | 0.1194 | 1 | 1 | |
| Echinococcus granulosus | hexokinase type 2 | 0.1194 | 1 | 1 |
| Loa Loa (eye worm) | hexokinase | 0.1194 | 1 | 1 |
| Trichomonas vaginalis | voltage and ligand gated potassium channel, putative | 0.019 | 0.1157 | 0.5 |
| Treponema pallidum | hexokinase (hxk) | 0.1194 | 1 | 0.5 |
| Schistosoma mansoni | voltage-gated potassium channel | 0.0222 | 0.144 | 0.144 |
| Brugia malayi | Hexokinase family protein | 0.0749 | 0.608 | 0.608 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.6626 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.6535 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) | 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) | 23.0999 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) | 25.929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 32.6427 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 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 |
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: CHEMBL1725659
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.