Detailed information for compound 1289872
Basic information
Technical information
- TDR Targets ID: 1289872
- Name: 2-[3-(2,6-dimethoxyphenoxy)propylsulfanyl]-6- methyl-1H-pyrimidin-4-one
- MW: 336.406 | Formula: C16H20N2O4S
-
H donors: 1
H acceptors: 3
LogP: 3.39
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cccc(c1OCCCSc1nc(C)cc(n1)O)OC
- InChi: 1S/C16H20N2O4S/c1-11-10-14(19)18-16(17-11)23-9-5-8-22-15-12(20-2)6-4-7-13(15)21-3/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,18,19)
- InChiKey: JYMXYNCNTYQZBI-UHFFFAOYSA-N
Network
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Synonyms
- 2-[3-(2,6-dimethoxyphenoxy)propylthio]-6-methyl-1H-pyrimidin-4-one
- ZINC02862473
- 2-{[3-(2,6-dimethoxyphenoxy)propyl]thio}-6-methyl-4-pyrimidinol
- MLS000064885
- SMR000077861
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | 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 | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.078 | 0.1918 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.5304 | 1 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0018 | 0.0602 | 0.1478 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.4069 | 0.7673 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0057 | 0.3693 | 0.3693 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.078 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Loa Loa (eye worm) | hypothetical protein | 0.0057 | 0.3693 | 0.3532 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Echinococcus granulosus | cathepsin l1 | 0.0014 | 0.0248 | 0.061 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.078 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0248 | 0.0248 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.4069 | 0.7673 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0018 | 0.0602 | 0.1478 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.002 | 0.078 | 1 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.4772 | 0.8997 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.078 | 0.0546 |
| Onchocerca volvulus | 0.002 | 0.078 | 1 | |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0014 | 0.0248 | 0.061 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.4069 | 0.3918 |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.078 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.078 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0018 | 0.0602 | 0.1478 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.4069 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.4069 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Schistosoma mansoni | hypothetical protein | 0.0018 | 0.0602 | 0.1478 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.5304 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.078 | 0.1918 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.4069 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.078 | 0.1918 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.4069 | 0.7673 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.4069 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0018 | 0.0602 | 0.1478 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.078 | 0.1918 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.4069 | 0.7271 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.078 | 0.0546 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.078 | 0.0546 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.5304 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0057 | 0.3693 | 0.3693 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.4069 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.078 | 0.078 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0248 | 0.061 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.4069 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.002 | 0.078 | 0.1472 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.078 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.078 | 0.078 |
| Brugia malayi | cathepsin L-like precursor | 0.0014 | 0.0248 | 0.0248 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.3991 | 0.7525 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0039 | 0.2262 | 0.2262 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0018 | 0.0602 | 0.1478 |
| Onchocerca volvulus | 0.002 | 0.078 | 1 | |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.078 | 0.1918 |
| Echinococcus granulosus | GPCR family 2 | 0.0018 | 0.0602 | 0.1478 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.4069 | 1 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.078 | 0.0546 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.078 | 0.1918 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.078 | 0.1918 |
| Onchocerca volvulus | 0.002 | 0.078 | 1 | |
| Schistosoma mansoni | hypothetical protein | 0.0018 | 0.0602 | 0.1478 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0014 | 0.0248 | 0.3182 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0018 | 0.0602 | 0.0602 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.078 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.078 | 0.078 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0018 | 0.0602 | 0.0602 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.5304 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0018 | 0.0602 | 0.1478 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.4069 | 0.4069 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.4069 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.002 | 0.078 | 1 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 0.5304 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.5304 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0602 | 0.0362 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0057 | 0.3693 | 0.3532 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.078 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.4069 | 1 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.4069 | 0.7673 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.4069 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0248 | 0.0248 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.002 | 0.078 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.078 | 0.078 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.078 | 0.078 |
| Onchocerca volvulus | 0.002 | 0.078 | 1 | |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.4069 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.078 | 0.0546 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.0014 | 0.0248 | 0.0248 |
| Onchocerca volvulus | 0.002 | 0.078 | 1 | |
| Onchocerca volvulus | 0.002 | 0.078 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.078 | 0.1918 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.078 | 0.078 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.078 | 1 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.4069 | 0.7271 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0018 | 0.0602 | 0.0362 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Schistosoma mansoni | hypothetical protein | 0.0039 | 0.2262 | 0.5559 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.5304 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Onchocerca volvulus | 0.002 | 0.078 | 1 | |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0018 | 0.0602 | 0.1478 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.2262 | 0.2065 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.5304 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.4069 | 0.7673 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.078 | 0.078 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0248 | 0.061 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.078 | 0.0546 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.4069 | 0.7673 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.078 | 0.1918 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.1585 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) | = 6.3096 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 |
| Potency (functional) | 16.5113 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) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 100 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 |
|---|---|---|---|
| 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: CHEMBL1403768
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.