Detailed information for compound 1407526
Basic information
Technical information
- TDR Targets ID: 1407526
- Name: CBMicro_026684
- MW: 267.322 | Formula: C17H17NO2
-
H donors: 0
H acceptors: 2
LogP: 2.22
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1C2C3C=CC(C2C(=O)N1CCc1ccccc1)C3
- InChi: 1S/C17H17NO2/c19-16-14-12-6-7-13(10-12)15(14)17(20)18(16)9-8-11-4-2-1-3-5-11/h1-7,12-15H,8-10H2
- InChiKey: JVJUDVYKKFBEOV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- IDI1_002403
- AG-205/11218220
- 4-(2-phenylethyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
- MLS000533124
- SMR000140562
- BIM-0026677.P001
- ChemDiv2_003688
- A1670/0071210
- Oprea1_410012
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | bromodomain adjacent to zinc finger domain, 2B | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | 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 |
|---|---|---|---|---|
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.2999 | 1 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.2999 | 0.3823 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.2999 | 0.5 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0072 | 0.7186 | 0.9733 |
| Schistosoma mansoni | bromodomain containing protein | 0.0076 | 0.7844 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.2999 | 0.5 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.2999 | 0.377 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0043 | 0.2814 | 0.3507 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.2999 | 0.3255 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.7374 | 1 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.2287 | 0.5 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0072 | 0.7186 | 0.9733 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.2999 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.7374 | 0.94 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.2822 | 0.3519 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.2999 | 0.5 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.2999 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.3698 | 0.4014 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.7374 | 1 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0027 | 0.0351 | 0.0448 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.2999 | 0.5 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.2999 | 0.2401 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.2822 | 0.3598 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.7374 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.3262 | 0.3541 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.2999 | 0.5 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0043 | 0.2814 | 0.3507 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.2822 | 0.2209 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.7374 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.4049 | 0.4395 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.7374 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.2822 | 0.3598 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.2822 | 0.3519 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.7374 | 1 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.2999 | 0.377 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.2999 | 0.3823 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.7374 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.7374 | 0.94 |
| Brugia malayi | Bromodomain containing protein | 0.0046 | 0.3249 | 0.2673 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.9213 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.7374 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 4.4668 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 Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 6.5131 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) | = 11.2202 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 |
| Potency (functional) | = 11.2202 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) | 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 of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | = 39.8107 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 (binding) | = 44.6684 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) | 50.1187 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 56.2341 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 |
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: CHEMBL1565608
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.