Detailed information for compound 1350100
Basic information
Technical information
- TDR Targets ID: 1350100
- Name: [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylam ino)ethyl] 5-nitro-2-(phenylmethylamino)benzo ate
- MW: 459.494 | Formula: C26H25N3O5
-
H donors: 2
H acceptors: 4
LogP: 5.26
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(NC1CCCc2c1cccc2)COC(=O)c1cc(ccc1NCc1ccccc1)[N+](=O)[O-]
- InChi: 1S/C26H25N3O5/c30-25(28-24-12-6-10-19-9-4-5-11-21(19)24)17-34-26(31)22-15-20(29(32)33)13-14-23(22)27-16-18-7-2-1-3-8-18/h1-5,7-9,11,13-15,24,27H,6,10,12,16-17H2,(H,28,30)
- InChiKey: MVABDODDEINGAW-UHFFFAOYSA-N
Network
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Synonyms
- [2-oxo-2-(tetralin-1-ylamino)ethyl] 5-nitro-2-(phenylmethylamino)benzoate
- 5-nitro-2-(phenylmethylamino)benzoic acid [2-oxo-2-(1-tetralinylamino)ethyl] ester
- 2-(benzylamino)-5-nitro-benzoic acid [2-keto-2-(tetralin-1-ylamino)ethyl] ester
- MLS000570265
- SMR000150275
- T5211282
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | neuropeptide S receptor 1 | Starlite/ChEMBL | No references |
| Homo sapiens | huntingtin | 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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0157 | 0.0157 |
| Echinococcus multilocularis | neuropeptide s receptor | 0.0558 | 0.5568 | 0.5568 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0157 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.1245 | 0.4267 |
| Onchocerca volvulus | Huntingtin homolog | 0.0148 | 0.1245 | 1 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.0157 | 0.0537 |
| Toxoplasma gondii | phosphotransferase enzyme family protein | 0.0307 | 0.2918 | 1 |
| Giardia lamblia | Ethanolamine kinase, putative | 0.003 | 0 | 0.5 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0157 | 0.0282 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.0108 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0157 | 1 |
| Brugia malayi | hypothetical protein | 0.0148 | 0.1245 | 0.4267 |
| Echinococcus granulosus | choline:ethanolamine kinase | 0.0307 | 0.2918 | 0.524 |
| Echinococcus granulosus | neuropeptide receptor A26 | 0.0558 | 0.5568 | 1 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0157 | 0.5 |
| Plasmodium vivax | choline kinase, putative | 0.0307 | 0.2918 | 1 |
| Echinococcus multilocularis | neuropeptide receptor A26 | 0.0558 | 0.5568 | 0.5568 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.0108 | 0.5 |
| Onchocerca volvulus | Huntingtin homolog | 0.0148 | 0.1245 | 1 |
| Brugia malayi | Choline/ethanolamine kinase family protein | 0.0307 | 0.2918 | 1 |
| Echinococcus granulosus | neuropeptide s receptor | 0.0558 | 0.5568 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0157 | 1 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0157 | 0.0537 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0157 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0157 | 1 |
| Loa Loa (eye worm) | choline/ethanolamine kinase | 0.0307 | 0.2918 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.1245 | 0.4267 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0157 | 0.0537 |
| Echinococcus multilocularis | choline:ethanolamine kinase | 0.0307 | 0.2918 | 0.2918 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0157 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.0157 | 0.5 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0157 | 1 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0157 | 1 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0157 | 1 |
| Plasmodium falciparum | choline kinase | 0.0307 | 0.2918 | 1 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.0157 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.3548 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] | ChEMBL. | No reference |
| Potency (functional) | 11.5821 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) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1447522
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.