Detailed information for compound 1351684
Basic information
Technical information
- TDR Targets ID: 1351684
- Name: 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]th iadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl ]phenyl]benzamide
- MW: 454.54 | Formula: C22H19FN4O2S2
-
H donors: 1
H acceptors: 2
LogP: 4.22
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccccc1F)Nc1ccccc1SCc1cc(=O)n2c(n1)sc(n2)C(C)C
- InChi: 1S/C22H19FN4O2S2/c1-13(2)21-26-27-19(28)11-14(24-22(27)31-21)12-30-18-10-6-5-9-17(18)25-20(29)15-7-3-4-8-16(15)23/h3-11,13H,12H2,1-2H3,(H,25,29)
- InChiKey: JVXVYTJBXABSEI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-fluoro-N-[2-[(2-isopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
- 2-fluoro-N-[2-[(2-isopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylthio]phenyl]benzamide
- 2-fluoro-N-[2-[(2-isopropyl-5-keto-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylthio]phenyl]benzamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | TAR-binding protein | 0.0065 | 1 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.4356 | 0.2559 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0065 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0065 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.8916 | 0.8571 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0065 | 1 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0051 | 0.6758 | 0.5 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.0051 | 0.6758 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.8916 | 0.808 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0051 | 0.6758 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0065 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0051 | 0.6758 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.6758 | 0.4256 |
| Echinococcus granulosus | tar DNA binding protein | 0.0065 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0065 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.0051 | 0.6758 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0065 | 1 | 1 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.0051 | 0.6758 | 0.5 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0065 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.4356 | 0.4356 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0065 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0051 | 0.6758 | 0.5726 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.8916 | 0.808 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0065 | 1 | 1 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.0051 | 0.6758 | 0.5 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0051 | 0.6758 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0065 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.8916 | 0.8571 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.7375 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) | 2.2387 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.0795 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 8.2753 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) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| Saccharomyces cerevisiae | 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: CHEMBL1456918
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.