Detailed information for compound 606633
Basic information
Technical information
- TDR Targets ID: 606633
- Name: N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamid e
- MW: 189.254 | Formula: C12H15NO
-
H donors: 1
H acceptors: 1
LogP: 2.48
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: CC(=O)Nc1ccc2c(c1)CCCC2
- InChi: 1S/C12H15NO/c1-9(14)13-12-7-6-10-4-2-3-5-11(10)8-12/h6-8H,2-5H2,1H3,(H,13,14)
- InChiKey: QJEVQGGWBHGIBZ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-tetralin-6-ylacetamide
- N-(6-tetralinyl)acetamide
- N-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamide
- 50878-03-0
- MLS000861607
- N1-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
- SMR000460391
- MixCom1_000151
- NSC172983
- ST5410628
- Maybridge1_000085
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Escherichia coli O157:H7 | Shiga toxin | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | 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 |
|---|---|---|---|---|---|
| Echinococcus multilocularis | imidazolonepropionase | Shiga toxin | 89 aa | 94 aa | 26.6 % |
| Echinococcus granulosus | imidazolonepropionase | Shiga toxin | 89 aa | 94 aa | 25.5 % |
| Schistosoma mansoni | katanin P80 subunit | Shiga toxin | 89 aa | 72 aa | 23.6 % |
| Trichomonas vaginalis | coatomer beta subunit, putative | Shiga toxin | 89 aa | 87 aa | 27.6 % |
| Schistosoma japonicum | Katanin p80 WD40-containing subunit B1, putative | Shiga toxin | 89 aa | 72 aa | 23.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Bile acid receptor homolog | 0.0012 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 1 | 0.5 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0012 | 0 | 0.5 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 1 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 1 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 1 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 1 | 0.5 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 1 | 0.5 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 1 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 1 | 0.5 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 1 | 0.5 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 1 | 0.5 |
| Onchocerca volvulus | 0.0012 | 0 | 0.5 | |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 1 | 1 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 1 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 1 | 0.5 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 1 | 0.5 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 1 | 0.5 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 1 | 1 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 1 | 0.5 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0012 | 0 | 0.5 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. | ChEMBL. | 22096101 | |
| CC50 (functional) | > 10 uM | Huh7 cytotoxicity for Pf inhibitors | Novartis-GNF Malaria Box. | No reference |
| CC50 | > 10 uM | NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) | ChEMBL. | 18579783 |
| EC50 (functional) | = 0.1911 uM | W2 Pf proliferation inhibition | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 0.1911 uM | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| EC50 (functional) | = 1.131 uM | PF proliferation inhibition 3D7 | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | = 1.131 uM | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| IFI promiscuity index | = 0 | IFI promiscuity index | Novartis-GNF Malaria Box. | No reference |
| Potency (functional) | 3.5481 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.0795 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) | = 10.0469 um | PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ] | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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) | 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) | 29.081 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) | 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 |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 | 18579783 |
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: CHEMBL601559
- Search by Novartis-GNF Malaria Box
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.