Detailed information for compound 1256526
Basic information
Technical information
- TDR Targets ID: 1256526
- Name: N-cyclooctyl-2-methoxybenzamide
- MW: 261.359 | Formula: C16H23NO2
-
H donors: 1
H acceptors: 1
LogP: 4.06
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccccc1C(=O)NC1CCCCCCC1
- InChi: 1S/C16H23NO2/c1-19-15-12-8-7-11-14(15)16(18)17-13-9-5-3-2-4-6-10-13/h7-8,11-13H,2-6,9-10H2,1H3,(H,17,18)
- InChiKey: NPWMGYZRZUHJCY-UHFFFAOYSA-N
Network
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Synonyms
- N-cyclooctyl-2-methoxy-benzamide
- SMR000114714
- ZINC00482615
- IVK/8058733
- MLS000547887
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | glucosidase, beta, acid | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 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 |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.0732 | 0.0732 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.5945 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.0732 | 0.0732 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.0732 | 0.0375 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.0732 | 0.0375 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.0732 | 0.0732 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.5945 | 1 |
| Echinococcus granulosus | fructose 16 bisphosphatase 1 | 0.0495 | 1 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.0732 | 0.0732 |
| Echinococcus multilocularis | fructose 1,6 bisphosphatase 1 | 0.0495 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.5945 | 1 |
| Brugia malayi | O-Glycosyl hydrolase family 30 protein | 0.0312 | 0.5945 | 0.5945 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.0732 | 0.0732 |
| Trypanosoma cruzi | fructose-1,6-bisphosphatase, cytosolic, putative | 0.0495 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0371 | 0.0371 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Loa Loa (eye worm) | O-glycosyl hydrolase family 30 protein | 0.0312 | 0.5945 | 0.5788 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.0732 | 0.0732 |
| Trypanosoma brucei | fructose-1,6-bisphosphatase | 0.0495 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0371 | 0.0371 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.3814 | 0.1027 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.0732 | 0.0732 |
| Trypanosoma cruzi | fructose-1,6-bisphosphatase, cytosolic, putative | 0.0495 | 1 | 1 |
| Onchocerca volvulus | Glucosylceramidase homolog | 0.0205 | 0.357 | 0.5 |
| Loa Loa (eye worm) | fructose-1,6-bisphosphatase | 0.0495 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.0732 | 0.0375 |
| Schistosoma mansoni | fructose-16-bisphosphatase-related | 0.0495 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.5945 | 1 |
| Leishmania major | 0.0495 | 1 | 0.5 | |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.0732 | 0.0732 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.0732 | 0.0732 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.0732 | 0.0732 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.3814 | 0.1027 |
| Toxoplasma gondii | fructose-bisphospatase II | 0.0495 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.5945 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.5945 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 3.5481 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.0795 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 8.1995 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) | 8.2753 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) | 17.7828 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 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 Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | ChEMBL. | No reference |
| Potency (functional) | 20.5962 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) | = 22.3872 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) | 23.9341 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | 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 |
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: CHEMBL1341160
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.