Detailed information for compound 1235680
Basic information
Technical information
- TDR Targets ID: 1235680
- Name: 3-[(4-chlorophenyl)sulfanylmethyl]-5-(3,5-dim ethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
- MW: 321.782 | Formula: C14H12ClN3O2S
-
H donors: 0
H acceptors: 3
LogP: 3.72
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)SCc1noc(n1)c1c(C)noc1C
- InChi: 1S/C14H12ClN3O2S/c1-8-13(9(2)19-17-8)14-16-12(18-20-14)7-21-11-5-3-10(15)4-6-11/h3-6H,7H2,1-2H3
- InChiKey: QVYMHIWFLMOMDP-UHFFFAOYSA-N
Network
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Synonyms
- 3-[(4-chlorophenyl)sulfanylmethyl]-5-(3,5-dimethylisoxazol-4-yl)-1,2,4-oxadiazole
- 3-[[(4-chlorophenyl)thio]methyl]-5-(3,5-dimethyl-4-isoxazolyl)-1,2,4-oxadiazole
- 3-[[(4-chlorophenyl)thio]methyl]-5-(3,5-dimethylisoxazol-4-yl)-1,2,4-oxadiazole
- Maybridge1_007391
- ZINC00106287
- 3-{[(4-chlorophenyl)thio]methyl}-5-(3,5-dimethylisoxazol-4-yl)-1,2,4-oxadiazole
- MLS000859876
- SMR000460855
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.3482 | 0.5 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.3482 | 0.3482 |
| Brugia malayi | hypothetical protein | 0.003 | 0.8593 | 0.8593 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 1 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.3482 | 0.5 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.8593 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.8593 | 1 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.8593 | 1 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.3482 | 0.3482 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.8593 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.9606 | 0.9606 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.3482 | 0.5 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 1 |
| Onchocerca volvulus | 0.0033 | 1 | 0.5 | |
| Brugia malayi | hypothetical protein | 0.002 | 0.1458 | 0.1458 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 1 | 1 |
| Echinococcus granulosus | lamin | 0.0033 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.8593 | 0.8593 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.8593 | 1 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.8593 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.3482 | 0.5 |
| Echinococcus multilocularis | musashi | 0.0033 | 1 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.3482 | 0.5 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.8593 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 1 | 1 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 1 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.3482 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 1 | 1 |
| Echinococcus multilocularis | lamin | 0.0033 | 1 | 1 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 1 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.3482 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 1 | 1 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.8593 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.3482 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0158 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 0.0398 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.3359 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] | ChEMBL. | No reference |
| Potency (functional) | 22.3872 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) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (binding) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 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: 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 Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | 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.
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: CHEMBL1311395
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.