Detailed information for compound 1436424
Basic information
Technical information
- TDR Targets ID: 1436424
- Name: ethyl 4-(4,7-dimethyl-5-oxo-7,8-dihydro-6H-qu inazolin-2-yl)piperazine-1-carboxylate
- MW: 332.397 | Formula: C17H24N4O3
-
H donors: 0
H acceptors: 4
LogP: 1.67
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)N1CCN(CC1)c1nc(C)c2c(n1)CC(CC2=O)C
- InChi: 1S/C17H24N4O3/c1-4-24-17(23)21-7-5-20(6-8-21)16-18-12(3)15-13(19-16)9-11(2)10-14(15)22/h11H,4-10H2,1-3H3
- InChiKey: MQHDVBVKAYIRKN-UHFFFAOYSA-N
Network
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Synonyms
- 4-(4,7-dimethyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl)-1-piperazinecarboxylic acid ethyl ester
- 4-(5-keto-4,7-dimethyl-7,8-dihydro-6H-quinazolin-2-yl)piperazine-1-carboxylic acid ethyl ester
- MLS000039690
- SMR000035830
- ST063897
- BAS 12290538
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) | TAR-binding protein | 0.0076 | 0.2546 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0 | 0.5 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.2546 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.2546 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2546 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0 | 0.5 |
| Leishmania major | calcium channel protein, putative,ion transporter, putative | 0.017 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.2546 | 1 |
| Echinococcus granulosus | voltage gated sodium channel Nav1 alpha subunit | 0.017 | 1 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0 | 0.5 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2546 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0 | 0.5 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2546 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2546 | 1 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0 | 0.5 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.2546 | 0.2546 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0 | 0.5 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0 | 0.5 |
| Echinococcus multilocularis | sodium channel protein | 0.017 | 1 | 1 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.2546 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.2546 | 0.2546 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2546 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.2546 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.0251 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.1095 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) | 15.8489 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) | 19.9526 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 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) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | 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: CHEMBL1605198
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.