Detailed information for compound 1875556
Basic information
Technical information
- Name: Unnamed compound
- MW: 278.304 | Formula: C14H18N2O4
-
H donors: 1
H acceptors: 3
LogP: 2.6
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CCO/C(=C(\C(=O)OCC)/C=N/c1ncccc1C)/O
- InChi: 1S/C14H18N2O4/c1-4-19-13(17)11(14(18)20-5-2)9-16-12-10(3)7-6-8-15-12/h6-9,17H,4-5H2,1-3H3/b13-11-,16-9+
- InChiKey: WXXFJZJGEWIUHR-XXDWKQJCSA-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 |
|---|---|---|---|
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 1, subfamily A, polypeptide 2 | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | 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 |
|---|---|---|---|---|---|
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 2, subfamily D, polypeptide 6 | 497 aa | 425 aa | 32.0 % |
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 1 | 1 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.0816 | 0.0816 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.0816 | 0.0816 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0816 | 0.0816 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0816 | 0.0816 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 1 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.004 | 0.368 | 0.368 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0816 | 0.0816 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4658 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.0816 | 0.0816 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 1 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4658 | 0.5 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.0816 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4658 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.004 | 0.368 | 0.368 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.4658 | 0.4658 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0816 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4658 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 1 | 1 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0028 | 0 | 0.5 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 1 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0816 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 0.891250938 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 1.122018454 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 8.912509381 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 12.58925412 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Potency (functional) | 3.1623 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | 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) | 14.581 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (binding) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (binding) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | 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: CHEMBL3197350
Bibliographic References
No literature references available for this target.
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