Detailed information for compound 1515858
Basic information
Technical information
- TDR Targets ID: 1515858
- Name: (5E)-1-hexyl-5-[(2-morpholin-4-ylethylamino)m ethylidene]-1,3-diazinane-2,4,6-trione
- MW: 352.429 | Formula: C17H28N4O4
-
H donors: 2
H acceptors: 3
LogP: 1.83
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCCCN1C(=O)NC(=O)/C(=C\NCCN2CCOCC2)/C1=O
- InChi: 1S/C17H28N4O4/c1-2-3-4-5-7-21-16(23)14(15(22)19-17(21)24)13-18-6-8-20-9-11-25-12-10-20/h13,18H,2-12H2,1H3,(H,19,22,24)/b14-13+
- InChiKey: DILHFVXQXRVIGZ-BUHFOSPRSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (5E)-1-hexyl-5-[(2-morpholinoethylamino)methylene]hexahydropyrimidine-2,4,6-trione
- (5E)-1-hexyl-5-[(2-morpholinoethylamino)methylene]barbituric acid
- MLS000555572
- SMR000147289
- 1-Hexyl-5-[1-(2-morpholin-4-yl-ethylamino)-meth-(E)-ylidene]-pyrimidine-2,4,6-trione
- STOCK2S-52135
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | peptidylprolyl cis/trans isomerase, NIMA-interacting 1 | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Leishmania major | peptidyl-prolyl cis-trans isomerase, putative | peptidylprolyl cis/trans isomerase, NIMA-interacting 1 | 163 aa | 133 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | hypothetical protein | 0.0043 | 0.2562 | 0.2087 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2562 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2562 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.2562 | 0.2087 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.2562 | 0.2087 |
| Trichomonas vaginalis | rotamase, putative | 0.004 | 0.0599 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2562 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2562 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.2562 | 0.2087 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.004 | 0.0599 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.2562 | 0.2087 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1 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) | 12.5893 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 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) | 16.3601 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) | 29.0929 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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1707427
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.