Detailed information for compound 1405678
Basic information
Technical information
- TDR Targets ID: 1405678
- Name: [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1- yl]-thiophen-2-ylmethanone
- MW: 300.336 | Formula: C14H12N4O2S
-
H donors: 1
H acceptors: 3
LogP: 3.39
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)c1nn(c(n1)N)C(=O)c1cccs1
- InChi: 1S/C14H12N4O2S/c1-20-10-6-4-9(5-7-10)12-16-14(15)18(17-12)13(19)11-3-2-8-21-11/h2-8H,1H3,(H2,15,16,17)
- InChiKey: IMSWJTBGQDHRET-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-thienyl)methanone
- [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-yl-methanone
- ZINC00608466
- MLS000706200
- SMR000288252
- [5-Amino-3-(4-methoxy-phenyl)-[1,2,4]triazol-1-yl]-thiophen-2-yl-methanone
- BAS 06344202
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog | 0.0021 | 0.1028 | 0.1145 |
| Echinococcus granulosus | cytoplasmic intermediate filament protein | 0.0016 | 0.016 | 0.0178 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.2704 | 0.2704 |
| Trichomonas vaginalis | voltage and ligand gated potassium channel, putative | 0.0069 | 0.8236 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.2704 | 0.3014 |
| Brugia malayi | cytoplasmic intermediate filament protein | 0.0017 | 0.0421 | 0.0469 |
| Schistosoma mansoni | voltage-gated potassium channel | 0.0021 | 0.1028 | 0.1028 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.007 | 0.0078 |
| Echinococcus multilocularis | voltage gated potassium channel | 0.0021 | 0.1028 | 0.1145 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.2614 | 0.2914 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.2704 | 0.3014 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.007 | 0.0078 |
| Brugia malayi | Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog | 0.0074 | 0.8972 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2704 | 0.2704 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.016 | 0.0178 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.2704 | 0.3014 |
| Echinococcus granulosus | potassium voltage gated channel subfamily H | 0.0074 | 0.8972 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.2704 | 0.3014 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.2704 | 0.3014 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.2704 | 0.3014 |
| Echinococcus multilocularis | cytoplasmic intermediate filament protein | 0.0016 | 0.016 | 0.0178 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.2704 | 0.3014 |
| Echinococcus multilocularis | potassium voltage gated channel subfamily H | 0.0074 | 0.8972 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.2704 | 0.3014 |
| Trichomonas vaginalis | voltage and ligand gated potassium channel, putative | 0.0069 | 0.8236 | 1 |
| Loa Loa (eye worm) | voltage and ligand gated potassium channel | 0.0074 | 0.8972 | 1 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0421 | 0.0469 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.2704 | 0.3014 |
| Echinococcus granulosus | voltage gated potassium channel | 0.0021 | 0.1028 | 0.1145 |
| Echinococcus granulosus | lamin | 0.0033 | 0.2704 | 0.3014 |
| Loa Loa (eye worm) | hypothetical protein | 0.0064 | 0.7495 | 0.8354 |
| Schistosoma mansoni | voltage-gated potassium channel | 0.0021 | 0.1028 | 0.1028 |
| Echinococcus multilocularis | potassium voltage gated channel subfamily H | 0.0021 | 0.1028 | 0.1145 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.2704 | 0.3014 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2704 | 0.2704 |
| Echinococcus granulosus | potassium voltage gated channel subfamily H | 0.0021 | 0.1028 | 0.1145 |
| Onchocerca volvulus | 0.0033 | 0.2704 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.1028 | 0.1145 |
| Onchocerca volvulus | 0.0033 | 0.2704 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 1.4125 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10.4179 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 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) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (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 |
| 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.
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: CHEMBL1562498
Bibliographic References
No literature references available for this target.
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