Detailed information for compound 1448440
Basic information
Technical information
- Name: Unnamed compound
- MW: 381.427 | Formula: C19H16FN5OS
-
H donors: 2
H acceptors: 4
LogP: 3.46
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(NCc1ccc(cc1)C)CSc1n[nH]c2c(n1)nc1c2cc(cc1)F
- InChi: 1S/C19H16FN5OS/c1-11-2-4-12(5-3-11)9-21-16(26)10-27-19-23-18-17(24-25-19)14-8-13(20)6-7-15(14)22-18/h2-8,24H,9-10H2,1H3,(H,21,26)
- InChiKey: LKQTYMCQNMPAKO-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma brucei | methionyl-tRNA synthetase, putative | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0278 | 1 | 1 |
| Echinococcus granulosus | expressed conserved protein | 0.01 | 0.2352 | 0.2352 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0278 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0069 | 0.0988 | 0.0988 |
| Mycobacterium ulcerans | methionyl-tRNA synthetase | 0.0066 | 0.0886 | 0.5 |
| Mycobacterium leprae | Probable methionyl-tRNA synthase MetS | 0.0066 | 0.0886 | 0.5 |
| Brugia malayi | Niemann-Pick C1 protein precursor | 0.0107 | 0.2631 | 0.2631 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0052 | 0.028 | 0.028 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0108 | 0.2703 | 0.2703 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0153 | 0.461 | 0.461 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0278 | 1 | 1 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0153 | 0.461 | 0.461 |
| Mycobacterium tuberculosis | Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) | 0.0066 | 0.0886 | 0.5 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0069 | 0.0988 | 0.0988 |
| Loa Loa (eye worm) | RNA binding protein | 0.0069 | 0.0988 | 0.0988 |
| Echinococcus granulosus | tar DNA binding protein | 0.0069 | 0.0988 | 0.0988 |
| Brugia malayi | methionyl-tRNA synthetase | 0.0066 | 0.0886 | 0.0886 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0107 | 0.2631 | 0.2631 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0069 | 0.0988 | 0.0988 |
| Schistosoma mansoni | methionine-tRNA synthetase | 0.0066 | 0.0886 | 0.0886 |
| Trichomonas vaginalis | methionine-tRNA synthetase, putative | 0.0066 | 0.0886 | 0.0886 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0278 | 1 | 1 |
| Schistosoma mansoni | ubiquitin conjugating enzyme 13 | 0.0278 | 1 | 1 |
| Entamoeba histolytica | ubiquitin-conjugating enzyme family protein | 0.0278 | 1 | 1 |
| Brugia malayi | TAR-binding protein | 0.0069 | 0.0988 | 0.0988 |
| Echinococcus granulosus | ubiquitin conjugating enzyme E2 N | 0.0278 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.0445 | 0.0445 |
| Loa Loa (eye worm) | methionyl-tRNA synthetase | 0.0066 | 0.0886 | 0.0886 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0107 | 0.2631 | 0.2631 |
| Plasmodium vivax | ubiquitin-conjugating enzyme E2 N, putative | 0.0278 | 1 | 1 |
| Brugia malayi | ubiquitin conjugating enzyme protein 13 | 0.0278 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0069 | 0.0988 | 0.0988 |
| Echinococcus multilocularis | ubiquitin conjugating enzyme E2 N | 0.0278 | 1 | 1 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0278 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | methionyl-tRNA synthetase | 0.0066 | 0.0886 | 0.5 |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2 N, putative | 0.0278 | 1 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0069 | 0.0988 | 0.0988 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 0.2631 | 0.2631 |
| Toxoplasma gondii | ubiquitin-conjugating enzyme subfamily protein | 0.0278 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0069 | 0.0988 | 0.0988 |
| Leishmania major | ubiquitin-conjugating enzyme e2, putative | 0.0278 | 1 | 1 |
| Trypanosoma brucei | ubiquitin-protein ligase, putative | 0.0278 | 1 | 1 |
| Brugia malayi | RNA binding protein | 0.0069 | 0.0988 | 0.0988 |
| Echinococcus granulosus | methionine tRNA synthetase | 0.0066 | 0.0886 | 0.0886 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0278 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0069 | 0.0988 | 0.0988 |
| Echinococcus multilocularis | expressed conserved protein | 0.01 | 0.2352 | 0.2352 |
| Giardia lamblia | Methionyl-tRNA synthetase | 0.0066 | 0.0886 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0069 | 0.0988 | 0.0988 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0069 | 0.0988 | 0.0988 |
| Echinococcus multilocularis | methionine tRNA synthetase | 0.0066 | 0.0886 | 0.0886 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 0.7851 uM | PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 118.562 uM | PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) | 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) | = 19.9526 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 Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 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) | 70.7946 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| Saccharomyces cerevisiae | 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: CHEMBL1584249
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.