Detailed information for compound 1876874
Basic information
Technical information
- TDR Targets ID: 1876874
- Name: N-[(4-methoxyphenyl)methylideneamino]-2-(4-ox oquinazolin-3-yl)acetamide
- MW: 336.345 | Formula: C18H16N4O3
-
H donors: 1
H acceptors: 2
LogP: 1.84
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)/C=N/NC(=O)Cn1cnc2c(c1=O)cccc2
- InChi: 1S/C18H16N4O3/c1-25-14-8-6-13(7-9-14)10-20-21-17(23)11-22-12-19-16-5-3-2-4-15(16)18(22)24/h2-10,12H,11H2,1H3,(H,21,23)/b20-10+
- InChiKey: XXWLQBZMFDRSEW-KEBDBYFISA-N
Network
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Synonyms
- N-[(4-methoxyphenyl)methyleneamino]-2-(4-oxoquinazolin-3-yl)acetamide
- N-[(4-methoxyphenyl)methyleneamino]-2-(4-oxo-3-quinazolinyl)acetamide
- 2-(4-ketoquinazolin-3-yl)-N-[(4-methoxybenzylidene)amino]acetamide
- N-[(4-methoxyphenyl)methylideneamino]-2-(4-oxoquinazolin-3-yl)ethanamide
- AF-399/15034091
- ZINC00141406
- STOCK2S-63213
- (4-Oxo-4H-quinazolin-3-yl)-acetic acid [1-(4-methoxy-phenyl)-meth-(E)-ylidene]-hydrazide
- MLS000587646
- SMR000211684
- ST5183521
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed), eta | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | DNA polymerase eta, putative | 0.0054 | 0.9633 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Echinococcus granulosus | dna polymerase eta | 0.0054 | 0.9633 | 0.9633 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 1 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 1 | 1 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0023 | 0 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.6307 | 0.6307 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.6307 | 0.6307 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.6307 | 0.6307 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 1 | 1 |
| Leishmania major | DNA polymerase eta, putative | 0.0038 | 0.46 | 0.4775 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.9633 | 0.9633 |
| Toxoplasma gondii | ImpB/MucB/SamB family protein | 0.0038 | 0.46 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.6307 | 1 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.0023 | 0 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0 | 0.5 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0054 | 0.9633 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.6307 | 1 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 0 | 0.5 |
| Schistosoma mansoni | DNA polymerase eta | 0.0054 | 0.9633 | 0.9633 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.0023 | 0 | 0.5 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0038 | 0.46 | 0.4775 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.6307 | 0.6307 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.6307 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.6307 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 1 | 1 |
| Echinococcus multilocularis | dna polymerase eta | 0.0054 | 0.9633 | 0.9633 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.6307 | 0.6307 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0054 | 0.9633 | 1 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0054 | 0.9633 | 0.9633 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0023 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.1623 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 3.1623 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 9.2 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) | 18.526 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) | 18.526 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) | 29.0929 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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 |
| Potency (binding) | = 50.1187 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 |
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: CHEMBL3198353
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.