Detailed information for compound 1441712
Basic information
Technical information
- TDR Targets ID: 1441712
- Name: 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]m ethylsulfanyl]-5-furan-2-yl-4-methyl-1,2,4-tr iazole
- MW: 373.817 | Formula: C16H12ClN5O2S
-
H donors: 0
H acceptors: 4
LogP: 3.07
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)c1noc(n1)CSc1nnc(n1C)c1ccco1
- InChi: 1S/C16H12ClN5O2S/c1-22-15(12-3-2-8-23-12)19-20-16(22)25-9-13-18-14(21-24-13)10-4-6-11(17)7-5-10/h2-8H,9H2,1H3
- InChiKey: FHTJTDNDOJFURS-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-furyl)-4-methyl-1,2,4-triazole
- 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylthio]-5-(2-furyl)-4-methyl-1,2,4-triazole
- ZINC00667132
- AN-023/42555899
- BAS 08196870
- T5589070
- MLS000115751
- SMR000092775
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0892 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0892 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.2561 | 0.1832 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.2561 | 0.2561 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.0892 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.2561 | 0.2561 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.2561 | 0.2561 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.2561 | 0.1832 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.0892 | 0.5 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2561 | 0.1832 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0892 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.2561 | 0.2561 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.2561 | 0.1832 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0892 | 0.5 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0892 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.246 | 0.246 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.2561 | 0.2561 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2561 | 0.1832 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.2561 | 0.1832 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.0892 | 0.5 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.0892 | 0.5 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.0892 | 0.5 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.0892 | 0.0892 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.2561 | 0.1832 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.0892 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0892 | 0.5 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.2561 | 0.1832 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.0892 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.0892 | 0.5 |
| Echinococcus granulosus | lamin | 0.0033 | 0.2561 | 0.1832 |
| Onchocerca volvulus | 0.0033 | 0.2561 | 0.5 | |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.0892 | 0.5 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.0892 | 0.0892 |
| Onchocerca volvulus | 0.0033 | 0.2561 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.122 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.5481 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 6.5733 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) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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 |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1605048
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.