Detailed information for compound 1378377
Basic information
Technical information
- TDR Targets ID: 1378377
- Name: [4-(benzoyloxy)-2-(benzoyloxymethyl)-5-(3,5-d ioxo-1,2,4-triazin-2-yl)oxolan-3-yl] benzoate
- MW: 557.508 | Formula: C29H23N3O9
-
H donors: 1
H acceptors: 5
LogP: 3.91
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: O=c1cnn(c(=O)[nH]1)C1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
- InChi: 1S/C29H23N3O9/c33-22-16-30-32(29(37)31-22)25-24(41-28(36)20-14-8-3-9-15-20)23(40-27(35)19-12-6-2-7-13-19)21(39-25)17-38-26(34)18-10-4-1-5-11-18/h1-16,21,23-25H,17H2,(H,31,33,37)
- InChiKey: SRPSJMLVXZRXTM-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [4-(benzoyloxy)-2-(benzoyloxymethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)tetrahydrofuran-3-yl] benzoate
- benzoic acid [5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-(oxo-phenylmethoxy)-2-[(oxo-phenylmethoxy)methyl]-3-tetrahydrofuranyl] ester
- benzoic acid [4-(benzoyloxy)-2-(benzoyloxymethyl)-5-(3,5-diketo-1,2,4-triazin-2-yl)tetrahydrofuran-3-yl] ester
- [5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-phenylcarbonyloxy-2-(phenylcarbonyloxymethyl)oxolan-3-yl] benzoate
- STOCK1N-01774
- Oprea1_122888
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ubiquitin specific peptidase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | transmembrane protease, serine 15 | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | ubiquitin specific protease, putative | ubiquitin specific peptidase 2 | 362 aa | 378 aa | 25.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.3004 | 0.3004 |
| Echinococcus multilocularis | ubiquitin carboxyl terminal hydrolase 8 | 0.0045 | 1 | 1 |
| Echinococcus multilocularis | Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 | 0.0045 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.3364 | 0.3364 |
| Echinococcus granulosus | Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 | 0.0045 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase | 0.0045 | 1 | 0.5 |
| Leishmania major | ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative | 0.0045 | 1 | 0.5 |
| Giardia lamblia | Ubiquitin carboxyl-terminal hydrolase 4 | 0.0045 | 1 | 0.5 |
| Entamoeba histolytica | ubiquitin carboxyl-terminal hydrolase domain containing protein | 0.0045 | 1 | 0.5 |
| Brugia malayi | Muscle positioning protein 4 | 0.0018 | 0.3004 | 0.3004 |
| Brugia malayi | hypothetical protein | 0.0019 | 0.3364 | 0.3364 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.3364 | 0.2972 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0045 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.3364 | 0.3364 |
| Echinococcus granulosus | ubiquitin specific protease 41 | 0.0045 | 1 | 1 |
| Schistosoma mansoni | ubiquitin-specific peptidase 2 (C19 family) | 0.0045 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.3364 | 0.3364 |
| Echinococcus granulosus | ubiquitin carboxyl terminal hydrolase 8 | 0.0045 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.3004 | 0.3004 |
| Loa Loa (eye worm) | DOMON domain-containing protein | 0.0018 | 0.3004 | 0.3004 |
| Onchocerca volvulus | 0.0019 | 0.3364 | 1 | |
| Trypanosoma cruzi | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 1 | 0.5 |
| Trypanosoma cruzi | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0045 | 1 | 1 |
| Echinococcus multilocularis | ubiquitin specific protease 41 | 0.0045 | 1 | 1 |
| Brugia malayi | SEA domain containing protein | 0.0018 | 0.3004 | 0.3004 |
| Onchocerca volvulus | 0.0019 | 0.3364 | 1 | |
| Schistosoma mansoni | ubiquitin-specific peptidase 8 (C19 family) | 0.0045 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.3364 | 0.2972 |
| Trichomonas vaginalis | Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase | 0.0045 | 1 | 0.5 |
| Brugia malayi | Protein kinase domain containing protein | 0.0019 | 0.3364 | 0.3364 |
| Loa Loa (eye worm) | TK/ALK protein kinase | 0.0019 | 0.3364 | 0.3364 |
| Schistosoma mansoni | hypothetical protein | 0.0018 | 0.3004 | 0.2591 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 23.8 uM | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967] | ChEMBL. | No reference |
| Potency (functional) | 0.0029 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) | 3.9811 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PUBCHEM_BIOASSAY: Ub-rhodamine 110 based assay for inhibitors Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2281, AID463106, AID463254] | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PUBCHEM_BIOASSAY: CHOP2 Reporter Counterscreen Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2281, AID463106, AID463254] | ChEMBL. | No reference |
| Potency (functional) | 13.0918 uM | PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2281, AID463106, AID463254] | ChEMBL. | No reference |
| Potency (functional) | 18.526 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) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.7781 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 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) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)] | ChEMBL. | No reference |
| Potency (binding) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | 44.6684 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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 Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | = 79.4328 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| Homo sapiens | 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: CHEMBL1515202
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.