Detailed information for compound 1521916
Basic information
Technical information
- TDR Targets ID: 1521916
- Name: 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazo l-3-yl]sulfanyl]-1-morpholin-4-ylethanone
- MW: 342.457 | Formula: C15H26N4O3S
-
H donors: 0
H acceptors: 3
LogP: 0.76
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CCCc1nnc(n1CCCOC)SCC(=O)N1CCOCC1
- InChi: 1S/C15H26N4O3S/c1-3-5-13-16-17-15(19(13)6-4-9-21-2)23-12-14(20)18-7-10-22-11-8-18/h3-12H2,1-2H3
- InChiKey: HQZHDTWDPMOFLB-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholino-ethanone
- 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]thio]-1-morpholinoethanone
- 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]thio]-1-morpholino-ethanone
- 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-ethanone
- ZINC04353979
- 2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
- MLS000033484
- ASN 05651705
- SMR000005308
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polo-like kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | 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 |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0038 | 0.1189 | 0.1189 |
| Echinococcus multilocularis | geminin | 0.0205 | 1 | 1 |
| Schistosoma mansoni | jun-related protein | 0.0072 | 0.2976 | 0.2976 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0114 | 0.5219 | 0.5219 |
| Brugia malayi | serine/threonine-protein kinase plk-2 | 0.0114 | 0.5219 | 1 |
| Brugia malayi | bZIP transcription factor family protein | 0.0088 | 0.3847 | 0.7365 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription factor | 0.0088 | 0.3847 | 0.3847 |
| Schistosoma mansoni | hypothetical protein | 0.0038 | 0.1189 | 0.1189 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0038 | 0.1189 | 0.226 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0038 | 0.1189 | 0.1189 |
| Onchocerca volvulus | Serine\/threonine kinase homolog | 0.0114 | 0.5219 | 1 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 0.5219 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0038 | 0.1189 | 0.1189 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.5219 | 1 |
| Echinococcus granulosus | jun protein | 0.0088 | 0.3847 | 0.3847 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.5219 | 1 |
| Loa Loa (eye worm) | PLK/PLK1 protein kinase | 0.0114 | 0.5219 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.5219 | 1 |
| Echinococcus multilocularis | nuclear factor of activated T cells 5 | 0.0077 | 0.3275 | 0.3275 |
| Echinococcus multilocularis | serine:threonine protein kinase PLK1 | 0.0114 | 0.5219 | 0.5219 |
| Entamoeba histolytica | serine/threonine protein kinase, putative | 0.0114 | 0.5219 | 1 |
| Trypanosoma brucei | polo-like protein kinase | 0.0114 | 0.5219 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.5219 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.5219 | 1 |
| Brugia malayi | hypothetical protein | 0.0069 | 0.2849 | 0.5447 |
| Schistosoma mansoni | kinase | 0.0058 | 0.2258 | 0.2258 |
| Giardia lamblia | Kinase, PLK | 0.0114 | 0.5219 | 0.5 |
| Echinococcus multilocularis | jun protein | 0.0088 | 0.3847 | 0.3847 |
| Schistosoma mansoni | hypothetical protein | 0.0072 | 0.2976 | 0.2976 |
| Echinococcus granulosus | serine:threonine protein kinase PLK1 | 0.0114 | 0.5219 | 0.5219 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription factor | 0.0088 | 0.3847 | 0.3847 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.5219 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0086 | 0.372 | 0.7127 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0114 | 0.5219 | 1 |
| Leishmania major | protein kinase, putative,polo-like protein kinase, putative | 0.0114 | 0.5219 | 0.5 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0114 | 0.5219 | 0.5 |
| Echinococcus granulosus | nuclear factor of activated T cells 5 | 0.0077 | 0.3275 | 0.3275 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.2944 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) | 16.8336 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.3564 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | 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: CHEMBL1736938
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.