Detailed information for compound 1374909
Basic information
Technical information
- TDR Targets ID: 1374909
- Name: (5E)-5-[1-[2-(1-cyclohexenyl)ethylamino]propy lidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-tri one
- MW: 331.409 | Formula: C18H25N3O3
-
H donors: 2
H acceptors: 3
LogP: 3.33
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCN1C(=O)NC(=O)/C(=C(\NCCC2=CCCCC2)/CC)/C1=O
- InChi: 1S/C18H25N3O3/c1-3-12-21-17(23)15(16(22)20-18(21)24)14(4-2)19-11-10-13-8-6-5-7-9-13/h3,8,19H,1,4-7,9-12H2,2H3,(H,20,22,24)/b15-14+
- InChiKey: BPVJWVZRALACIN-CCEZHUSRSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (5E)-1-allyl-5-[1-[2-(1-cyclohexenyl)ethylamino]propylidene]hexahydropyrimidine-2,4,6-trione
- (5E)-1-allyl-5-[1-[2-(1-cyclohexenyl)ethylamino]propylidene]barbituric acid
- SMR000148940
- STOCK4S-25991
- 1-Allyl-5-[1-(2-cyclohex-1-enyl-ethylamino)-prop-(E)-ylidene]-pyrimidine-2,4,6-trione
- MLS000558224
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| 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 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.035 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.035 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.035 | 0.035 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.035 | 0.5 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.035 | 0.035 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.035 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.035 | 0.035 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.035 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.035 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.035 | 0.5 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.035 | 0.035 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.035 | 1 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.035 | 0.5 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.035 | 0.5 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.035 | 0.035 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.035 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 1.5849 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 2.6169 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) | 13.1154 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | 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) | 17.7828 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | 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: CHEMBL1506795
Bibliographic References
No literature references available for this target.
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