Detailed information for compound 764787
Basic information
Technical information
- TDR Targets ID: 764787
- Name: 4-(4-methoxyphenyl)-1-thia-4-azaspiro[4.5]dec an-3-one
- MW: 277.382 | Formula: C15H19NO2S
-
H donors: 0
H acceptors: 1
LogP: 3.43
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)N1C(=O)CSC21CCCCC2
- InChi: 1S/C15H19NO2S/c1-18-13-7-5-12(6-8-13)16-14(17)11-19-15(16)9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3
- InChiKey: HOXYXKQZSIGGDI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- UNM000000677401
- MLS000063476
- BAS 05331464
- ZINC00205743
- 4-(4-Methoxy-phenyl)-1-thia-4-aza-spiro[4.5]decan-3-one
- STK027108
- SMR000072215
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | mitogen-activated protein kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | bromodomain adjacent to zinc finger domain, 2B | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.5806 | 0.7626 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0027 | 0.0851 | 0.0679 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5806 | 0.5 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3186 | 0.3975 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.7509 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.1315 | 0.1421 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5806 | 0.5 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.5806 | 0.725 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.5806 | 1 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.5806 | 0.725 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.7509 | 0.9414 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0072 | 0.7332 | 0.9752 |
| Brugia malayi | hypothetical protein | 0.003 | 0.1315 | 0.0059 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.5806 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.7509 | 0.5 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3186 | 0.3975 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.5806 | 0.6274 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.5806 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0025 | 0.0518 | 0.0242 |
| Loa Loa (eye worm) | PHD-finger family protein | 0.0025 | 0.0518 | 0.0559 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.5806 | 0.725 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.5806 | 1 |
| Schistosoma mansoni | bromodomain containing protein | 0.0076 | 0.7956 | 1 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.5806 | 0.52 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0072 | 0.7332 | 0.9752 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.5806 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5806 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.7509 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.9254 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.7509 | 0.9414 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.5806 | 0.5 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.7509 | 0.5 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.5806 | 1 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.7509 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.5806 | 0.7626 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.4024 | 0.4348 |
| Echinococcus multilocularis | fetal alzheimer antigen, falz | 0.0027 | 0.0851 | 0.0721 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.5806 | 0.7626 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.5806 | 0.718 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.7509 | 0.5 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.1315 | 0.5 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.7509 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.3611 | 0.3902 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.4357 | 0.4709 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.5806 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.5806 | 0.7626 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.1315 | 0.5 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.7509 | 1 |
| Echinococcus granulosus | fetal alzheimer antigen falz | 0.0027 | 0.0851 | 0.0721 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.1315 | 0.5 |
| Brugia malayi | Bromodomain containing protein | 0.0046 | 0.3599 | 0.2673 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.7079 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 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 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1566245
- Search by Saint Jude
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.