Detailed information for compound 1502604
Basic information
Technical information
- TDR Targets ID: 1502604
- Name: ethyl 2,5-dimethyl-6-[(5-phenyl-1H-1,2,4-tria zol-3-yl)sulfanyl]pyrimidine-4-carboxylate
- MW: 355.414 | Formula: C17H17N5O2S
-
H donors: 1
H acceptors: 5
LogP: 3.47
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1nc(C)nc(c1C)Sc1nnc([nH]1)c1ccccc1
- InChi: 1S/C17H17N5O2S/c1-4-24-16(23)13-10(2)15(19-11(3)18-13)25-17-20-14(21-22-17)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,20,21,22)
- InChiKey: BQBGKCNGZDTZNA-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2,5-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]-4-pyrimidinecarboxylic acid ethyl ester
- 2,5-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]pyrimidine-4-carboxylic acid ethyl ester
- ZINC04394849
- SR-01000644032-1
- MLS000861362
- SMR000460146
- ethyl 2,5-dimethyl-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]pyrimidine-4-carboxylate
- SPB 07260
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | ATPase family, AAA domain containing 5 | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Trypanosoma cruzi | cyclic nucleotide phosphodiesterase | Starlite/ChEMBL | 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 |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.0119 | 0.2768 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.023 | 0.5371 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.0119 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.023 | 0.5371 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0119 | 0.2768 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.023 | 1 |
| Echinococcus granulosus | GPCR family 2 | 0.0019 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0273 | 0.2645 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0429 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0429 | 1 |
| Trypanosoma cruzi | cyclic nucleotide phosphodiesterase | 0.0273 | 0.2645 | 1 |
| Trypanosoma brucei | 3', 5'-cyclic nucleotide phosphodiesterase, putative | 0.0273 | 0.2645 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0119 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0119 | 0.5 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.0119 | 0.5 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0 | 0.5 |
| Brugia malayi | hypothetical protein | 0.002 | 0.0006 | 0.0147 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0429 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0429 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 4.6 uM | Inhibition of Trypanosoma cruzi Y PDEC after 30 mins | ChEMBL. | 20625148 |
| IC50 (functional) | = 6.4 uM | Antimicrobial activity against Trypanosoma cruzi Y infected in rat L6E9 myoblasts assessed as inhibition of [5,6-3H]uracil incorporation after 3 days postinfection by scintillation counter | ChEMBL. | 20625148 |
| Potency (functional) | 0.0891 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.1078 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 10.4179 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) | 10.4179 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) | 11.2202 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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) | 100 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| Trypanosoma cruzi | ChEMBL23 | 20625148 |
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: CHEMBL1673330
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.