Detailed information for compound 1266669
Basic information
Technical information
- TDR Targets ID: 1266669
- Name: 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6- yl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphth alen-1-yl)pentanamide
- MW: 471.569 | Formula: C24H29N3O5S
-
H donors: 2
H acceptors: 4
LogP: 3.63
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CC(CC(C(=O)NC1CCCc2c1cccc2)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C
- InChi: 1S/C24H29N3O5S/c1-15(2)13-20(23(28)25-19-10-6-8-16-7-4-5-9-18(16)19)26-33(30,31)17-11-12-21-22(14-17)32-24(29)27(21)3/h4-5,7,9,11-12,14-15,19-20,26H,6,8,10,13H2,1-3H3,(H,25,28)
- InChiKey: NPXLKOSCHJDLOI-UHFFFAOYSA-N
Network
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Synonyms
- 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-tetralin-1-yl-pentanamide
- 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(1-tetralinyl)pentanamide
- 2-[(2-keto-3-methyl-1,3-benzoxazol-6-yl)sulfonylamino]-4-methyl-N-tetralin-1-yl-valeramide
- ChemDiv2_006707
- MLS000118026
- SMR000094974
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Brugia malayi | MH2 domain containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
| Loa Loa (eye worm) | MH2 domain-containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
| Loa Loa (eye worm) | transcription factor SMAD2 | Get druggable targets OG5_131716 | All targets in OG5_131716 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0257 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0257 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0257 | 1 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0257 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0257 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0257 | 1 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0257 | 1 | 1 |
| Onchocerca volvulus | 0.0257 | 1 | 0.5 | |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0257 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0257 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0257 | 1 | 1 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.0683 | 0.0683 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0257 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0257 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0257 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0257 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0257 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0257 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0257 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0257 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0257 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0257 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0257 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0257 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0257 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0257 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0257 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0257 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0257 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.0683 | 0.0683 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.0683 | 0.0683 |
| Loa Loa (eye worm) | hypothetical protein | 0.0257 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0257 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0257 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0257 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0257 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0257 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0257 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0257 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0257 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0257 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0257 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0257 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0257 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0257 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0257 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0257 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0257 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | > 260 uM | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] | ChEMBL. | No reference |
| Potency (functional) | 3.5481 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) | 5.6234 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 16.5113 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) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 63.0957 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 Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | 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: CHEMBL1374935
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.