Detailed information for compound 1410715
Basic information
Technical information
- TDR Targets ID: 1410715
- Name: 6-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-ox abicyclo[2.2.1]heptane-5-carboxylic acid
- MW: 317.38 | Formula: C18H23NO4
-
H donors: 2
H acceptors: 3
LogP: 1.91
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(C1C2CCC(C1C(=O)O)O2)NC(c1cc(C)ccc1C)C
- InChi: 1S/C18H23NO4/c1-9-4-5-10(2)12(8-9)11(3)19-17(20)15-13-6-7-14(23-13)16(15)18(21)22/h4-5,8,11,13-16H,6-7H2,1-3H3,(H,19,20)(H,21,22)
- InChiKey: ZOHDOFBGGUXZSD-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 6-[[1-(2,5-dimethylphenyl)ethylamino]-oxomethyl]-7-oxabicyclo[2.2.1]heptane-5-carboxylic acid
- IVK/9251880
- EU-0016650
- 3-({[1-(2,5-dimethylphenyl)ethyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
- MLS000043448
- SMR000020265
- Oprea1_133858
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | ATPase family, AAA domain containing 5 | 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0284 | 0.2769 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.0424 | 0.1022 |
| Leishmania major | ubiquitin-conjugating enzyme e2, putative | 0.0284 | 0.2769 | 0.5 |
| Onchocerca volvulus | 0.0058 | 0.0424 | 0.1061 | |
| Brugia malayi | Ubiquitin conjugating enzyme protein 13 | 0.0284 | 0.2769 | 0.9934 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0284 | 0.2769 | 1 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0284 | 0.2769 | 0.5 |
| Brugia malayi | ubiquitin conjugating enzyme protein 13 | 0.0284 | 0.2769 | 0.9934 |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.0424 | 0.1022 |
| Loa Loa (eye worm) | phosphotyrosine protein phosphatase | 0.0275 | 0.2673 | 0.9589 |
| Toxoplasma gondii | ubiquitin-conjugating enzyme subfamily protein | 0.0284 | 0.2769 | 0.5 |
| Mycobacterium ulcerans | phosphotyrosine protein phosphatase PtpA | 0.0275 | 0.2673 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0157 | 0.0564 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0284 | 0.2769 | 0.9934 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.0157 | 0.0564 |
| Onchocerca volvulus | 0.0275 | 0.2673 | 1 | |
| Entamoeba histolytica | ubiquitin-conjugating enzyme family protein | 0.0284 | 0.2769 | 1 |
| Brugia malayi | Low molecular weight phosphotyrosine protein phosphatase containing protein | 0.0275 | 0.2673 | 0.9589 |
| Giardia lamblia | Low molecular weight protein-tyrosine-phosphatase | 0.0275 | 0.2673 | 0.5 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.0157 | 0.0564 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.0157 | 0.0564 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.2788 | 1 |
| Trypanosoma brucei | ubiquitin-protein ligase, putative | 0.0284 | 0.2769 | 0.5 |
| Plasmodium vivax | ubiquitin-conjugating enzyme E2 N, putative | 0.0284 | 0.2769 | 0.5 |
| Schistosoma mansoni | ubiquitin conjugating enzyme 13 | 0.0284 | 0.2769 | 1 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0284 | 0.2769 | 0.9934 |
| Echinococcus multilocularis | ubiquitin conjugating enzyme E2 N | 0.0284 | 0.2769 | 0.2654 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.0157 | 0.0564 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0058 | 0.0424 | 0.1522 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 0.2788 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0151 | 0.0542 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.2788 | 1 |
| Echinococcus granulosus | ubiquitin conjugating enzyme E2 N | 0.0284 | 0.2769 | 0.993 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0284 | 0.2769 | 0.5 |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2 N, putative | 0.0284 | 0.2769 | 0.5 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.2788 | 0.2672 |
| Mycobacterium tuberculosis | Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) | 0.0275 | 0.2673 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0928 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) | = 5.6234 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.3564 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 (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 |
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: CHEMBL1547603
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.