Detailed information for compound 1888448
Basic information
Technical information
- Name: Unnamed compound
- MW: 266.336 | Formula: C14H22N2O3
-
H donors: 1
H acceptors: 2
LogP: 1.78
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCC(=O)N/N=C(\C1=C(C)C(OC1=O)(C)C)/C
- InChi: 1S/C14H22N2O3/c1-6-7-8-11(17)16-15-10(3)12-9(2)14(4,5)19-13(12)18/h6-8H2,1-5H3,(H,16,17)/b15-10-
- InChiKey: LEKDSRNAHOGVKQ-GDNBJRDFSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed) iota | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | galactosidase, alpha | 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 |
|---|---|---|---|---|
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.1037 | 1 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0023 | 0.0351 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.1037 | 1 |
| Brugia malayi | Melibiase family protein | 0.0082 | 0.6039 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.5464 | 0.5299 |
| Schistosoma mansoni | alpha-galactosidase/alpha-n-acetylgalactosaminidase | 0.0124 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0.0351 | 0.5 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0023 | 0.0351 | 0.0582 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.1037 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.1037 | 0.1206 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.5464 | 0.8988 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.5464 | 0.8988 |
| Toxoplasma gondii | melibiase subfamily protein | 0.0124 | 1 | 1 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0023 | 0.0351 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.5464 | 0.5299 |
| Schistosoma mansoni | alpha-galactosidase/alpha-n-acetylgalactosaminidase | 0.0124 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0082 | 0.6039 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0.0351 | 0.5 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0023 | 0.0351 | 0.0582 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.5464 | 0.9047 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 0.0351 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.5464 | 0.5299 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0023 | 0.0351 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.5464 | 0.5299 |
| Schistosoma mansoni | alpha-galactosidase/alpha-n-acetylgalactosaminidase | 0.0124 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.5464 | 0.5299 |
| Schistosoma mansoni | alpha-galactosidase/alpha-n-acetylgalactosaminidase | 0.0124 | 1 | 1 |
| Trichomonas vaginalis | alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative | 0.0082 | 0.6039 | 1 |
| Echinococcus multilocularis | Glycoside hydrolase, family 27 | 0.0124 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.1037 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.5464 | 0.8988 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.5464 | 0.9047 |
| Echinococcus multilocularis | Alpha N acetylgalactosaminidase | 0.0124 | 1 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.5464 | 0.5299 |
| Schistosoma mansoni | alpha-galactosidase/alpha-n-acetylgalactosaminidase | 0.0082 | 0.6039 | 0.5895 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.1037 | 0.5 |
| Brugia malayi | hypothetical protein | 0.003 | 0.1037 | 0.1717 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.5464 | 0.9047 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.1037 | 0.5 |
| Schistosoma mansoni | alpha-galactosidase/alpha-n-acetylgalactosaminidase | 0.0082 | 0.6039 | 0.5895 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.1037 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.5464 | 0.5299 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.2589 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.4125 uM | PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.1475 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) | 14.1254 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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 |
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: CHEMBL3211837
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.