Detailed information for compound 1411738
Basic information
Technical information
- TDR Targets ID: 1411738
- Name: 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3 -methyl-6,7-dihydrothieno[2,3-e]pyrimidin-4-o ne
- MW: 342.839 | Formula: C14H12ClFN2OS2
-
H donors: 0
H acceptors: 1
LogP: 3.39
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1cccc(c1CSc1nc2CCSc2c(=O)n1C)Cl
- InChi: 1S/C14H12ClFN2OS2/c1-18-13(19)12-11(5-6-20-12)17-14(18)21-7-8-9(15)3-2-4-10(8)16/h2-4H,5-7H2,1H3
- InChiKey: IGQDDGBPQUBHFV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[2,3-e]pyrimidin-4-one
- 2-[(2-chloro-6-fluorophenyl)methylthio]-3-methyl-6,7-dihydrothieno[2,3-e]pyrimidin-4-one
- 2-[(2-chloro-6-fluoro-benzyl)thio]-3-methyl-6,7-dihydrothieno[2,3-e]pyrimidin-4-one
- MLS000624410
- SMR000323710
- ZINC04339305
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 | lamin A/C | 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 1 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 1 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.3548 | 0.3548 |
| Onchocerca volvulus | 0.0033 | 0.3678 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.3678 | 0.3678 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.3678 | 0.3678 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.3678 | 0.5 | |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.3678 | 0.3678 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 1 | 0.5 |
| Echinococcus granulosus | lamin | 0.0033 | 0.3678 | 0.3678 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.3678 | 0.3678 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 1 | 0.5 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.3678 | 0.343 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 1 | 0.5 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.3678 | 0.343 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 1 | 1 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.3678 | 0.3678 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.3678 | 0.3678 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.3678 | 0.3678 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 1 | 0.5 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 1 | 0.5 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 1 | 0.5 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 1 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 1 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.3678 | 0.3678 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 1 | 0.5 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0377 | 0.0377 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 4.1475 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) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] | ChEMBL. | No reference |
| Potency (functional) | 23.1093 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (binding) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 25.929 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) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 125.8925 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | 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: CHEMBL1549166
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.