Detailed information for compound 1388718
Basic information
Technical information
- TDR Targets ID: 1388718
- Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl -4-(methyl-phenylamino)thieno[5,4-d]pyrimidin -6-yl]methanone
- MW: 424.516 | Formula: C22H24N4O3S
-
H donors: 0
H acceptors: 3
LogP: 3.67
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1sc2c(c1C)c(ncn2)N(c1ccccc1)C)N1CCC2(CC1)OCCO2
- InChi: 1S/C22H24N4O3S/c1-15-17-19(25(2)16-6-4-3-5-7-16)23-14-24-20(17)30-18(15)21(27)26-10-8-22(9-11-26)28-12-13-29-22/h3-7,14H,8-13H2,1-2H3
- InChiKey: VGZCKFBEIVMSCP-UHFFFAOYSA-N
Network
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Synonyms
- 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(methyl-phenyl-amino)thieno[5,4-d]pyrimidin-6-yl]methanone
- 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-methyl-4-(methyl-phenylamino)-6-thieno[5,4-d]pyrimidinyl]methanone
- MLS000047090
- 6-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-N,5-dimethyl-N-phenylthieno[2,3-d]pyrimidin-4-amine
- Oprea1_477997
- SMR000033101
- ChemDiv2_008482
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | 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 |
|---|---|---|---|---|
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.2772 | 0.2772 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.6502 | 0.6502 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2772 | 0.1832 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.1151 | 0.5 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.1151 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.2772 | 0.2772 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.6502 | 0.6048 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.2772 | 0.2561 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.2772 | 0.2772 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.1151 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.1151 | 0.5 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.1151 | 0.5 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.6502 | 0.6502 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.1151 | 0.1151 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.2772 | 0.2772 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.1151 | 0.1151 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.2772 | 0.2772 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.1151 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.6502 | 0.6502 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2772 | 0.1832 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.1151 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.2772 | 0.2561 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.6502 | 0.64 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.1151 | 0.5 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.1151 | 0.0892 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Onchocerca volvulus | 0.0033 | 0.2772 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.2674 | 0.2674 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Echinococcus granulosus | lamin | 0.0033 | 0.2772 | 0.2772 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0285 | 0.0285 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.1151 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.6502 | 0.6048 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.1151 | 0.5 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.2772 | 0.2772 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.2772 | 0.2772 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.1151 | 0.5 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.2772 | 0.1832 |
| Onchocerca volvulus | 0.0033 | 0.2772 | 0.5 | |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.1151 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.1151 | 0.1151 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.6502 | 0.6502 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.6502 | 0.6048 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.1151 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.2772 | 0.2772 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.1151 | 0.5 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.1151 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.6502 | 0.6502 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0828 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) | 0.2818 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) | 5.2213 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) | 6.3096 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 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) | = 22.3872 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 |
| Potency (functional) | 23.1093 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 (functional) | 25.929 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) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1540544
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.