Detailed information for compound 1355097
Basic information
Technical information
- TDR Targets ID: 1355097
- Name: 5-nitro-2-pyrrolidin-1-ylbenzonitrile
- MW: 217.224 | Formula: C11H11N3O2
-
H donors: 0
H acceptors: 3
LogP: 2.08
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: N#Cc1cc(ccc1N1CCCC1)[N+](=O)[O-]
- InChi: 1S/C11H11N3O2/c12-8-9-7-10(14(15)16)3-4-11(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
- InChiKey: LQNJKMAVTCVCCJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 5-nitro-2-pyrrolidin-1-yl-benzonitrile
- 5-nitro-2-1-pyrrolidinylbenzonitrile
- Oprea1_297276
- T5460314
- 5-nitro-2-(1-pyrrolidinyl)benzonitrile
- MLS000681005
- SMR000269279
- ZINC04702037
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Pseudomonas aeruginosa (strain LESB58) | PvdQ | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | muscleblind-like splicing regulator 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3691 | 0.3624 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3691 | 1 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.1023 | 0.1023 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.1023 | 0.1023 |
| Echinococcus multilocularis | muscleblind protein | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3691 | 0.3691 |
| Echinococcus granulosus | muscleblind protein | 0.018 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.1023 | 0.0928 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.1023 | 0.1023 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.1023 | 0.1023 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3691 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0105 | 0.0105 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3691 | 1 |
| Onchocerca volvulus | 0.0033 | 0.1023 | 0.5 | |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.1023 | 0.1023 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3691 | 0.3624 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3691 | 0.3691 |
| Echinococcus granulosus | lamin | 0.0033 | 0.1023 | 0.1023 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0987 | 0.0987 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3691 | 1 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.1023 | 0.0928 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3691 | 0.3691 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.1023 | 0.1023 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3691 | 0.3624 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.1023 | 0.1023 |
| Onchocerca volvulus | 0.0033 | 0.1023 | 0.5 | |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.1023 | 0.1023 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.3691 | 0.3691 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.3691 | 0.3691 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3691 | 1 |
| Echinococcus multilocularis | muscleblind protein 1 | 0.018 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (binding) | = 3.789 uM | PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968] | ChEMBL. | No reference |
| AC50 (functional) | = 262.001 uM | PUBCHEM_BIOASSAY: Mammalian cell toxicity screen in HeLa cells 48h Measured in Cell-Based System Using Plate Reader - 2091-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968] | ChEMBL. | No reference |
| Potency (binding) | 2.8184 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 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) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 26.6795 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | 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 |
| Potency (functional) | 39.8107 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) | 56.2341 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] | 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 |
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: CHEMBL1460259
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.