Detailed information for compound 1320644
Basic information
Technical information
- TDR Targets ID: 1320644
- Name: 3-methoxy-4-[2-[(2-methoxyphenyl)amino]-2-oxo ethoxy]-N-(phenylmethyl)benzamide
- MW: 420.458 | Formula: C24H24N2O5
-
H donors: 2
H acceptors: 2
LogP: 3.51
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(ccc1OCC(=O)Nc1ccccc1OC)C(=O)NCc1ccccc1
- InChi: 1S/C24H24N2O5/c1-29-20-11-7-6-10-19(20)26-23(27)16-31-21-13-12-18(14-22(21)30-2)24(28)25-15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3,(H,25,28)(H,26,27)
- InChiKey: PBYSPPLGPRSRJV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-methoxy-4-[2-[(2-methoxyphenyl)amino]-2-oxo-ethoxy]-N-(phenylmethyl)benzamide
- N-(benzyl)-4-[2-keto-2-[(2-methoxyphenyl)amino]ethoxy]-3-methoxy-benzamide
- ZINC07985609
- T5520589
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | _UBC13, UbcH-ben, UbcH13 | Starlite/ChEMBL | No references |
| Homo sapiens | parathyroid hormone 1 receptor | 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-conjugating enzyme E2, putative | _UBC13, UbcH-ben, UbcH13 | 152 aa | 153 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.258 | 0.5 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.258 | 0.258 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Brugia malayi | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.258 | 0.258 |
| Toxoplasma gondii | ubiquitin-conjugating enzyme subfamily protein | 0.0046 | 0.258 | 0.5 |
| Echinococcus multilocularis | ubiquitin conjugating enzyme E2 N | 0.0046 | 0.258 | 0.5 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.258 | 0.5 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.258 | 0.258 |
| Plasmodium vivax | ubiquitin-conjugating enzyme E2 N, putative | 0.0046 | 0.258 | 0.5 |
| Echinococcus granulosus | ubiquitin conjugating enzyme E2 N | 0.0046 | 0.258 | 0.5 |
| Leishmania major | ubiquitin-conjugating enzyme e2, putative | 0.0046 | 0.258 | 0.5 |
| Trypanosoma brucei | ubiquitin-protein ligase, putative | 0.0046 | 0.258 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2 N, putative | 0.0046 | 0.258 | 0.5 |
| Brugia malayi | Ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.258 | 0.258 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.258 | 0.5 |
| Entamoeba histolytica | ubiquitin-conjugating enzyme family protein | 0.0046 | 0.258 | 0.5 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.258 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Schistosoma mansoni | ubiquitin conjugating enzyme 13 | 0.0046 | 0.258 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 13.034 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] | ChEMBL. | No reference |
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343] | ChEMBL. | No reference |
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155] | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.1154 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) | 13.1154 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) | 25.9185 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) | 25.929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 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) | 56.2341 uM | PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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 |
| 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) | 100 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | 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: CHEMBL1435941
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.