Detailed information for compound 434665
Basic information
Technical information
- TDR Targets ID: 434665
- Name: (4-methylphenyl)-(3-nitropyrazol-1-yl)methano ne
- MW: 231.207 | Formula: C11H9N3O3
-
H donors: 0
H acceptors: 4
LogP: 2.3
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ccc(cc1)C(=O)n1ccc(n1)[N+](=O)[O-]
- InChi: 1S/C11H9N3O3/c1-8-2-4-9(5-3-8)11(15)13-7-6-10(12-13)14(16)17/h2-7H,1H3
- InChiKey: PQRIEIACDJITID-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (3-nitropyrazol-1-yl)-(p-tolyl)methanone
- (3-nitro-1-pyrazolyl)-(p-tolyl)methanone
- (4-methylphenyl)-(3-nitro-1-pyrazolyl)methanone
- A2012/0084499
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | kallikrein B, plasma (Fletcher factor) 1 | Starlite/ChEMBL | References |
| Homo sapiens | coagulation factor II (thrombin) | Starlite/ChEMBL | References |
| Homo sapiens | plasminogen activator, urokinase | Starlite/ChEMBL | References |
| Homo sapiens | elastase, neutrophil expressed | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Toxoplasma gondii | PAN domain-containing protein | Get druggable targets OG5_134971 | All targets in OG5_134971 |
| Toxoplasma gondii | PAN domain-containing protein | Get druggable targets OG5_134971 | All targets in OG5_134971 |
| Neospora caninum | hypothetical protein | Get druggable targets OG5_134971 | All targets in OG5_134971 |
| Neospora caninum | hypothetical protein | Get druggable targets OG5_134971 | All targets in OG5_134971 |
| Neospora caninum | hypothetical protein | Get druggable targets OG5_134971 | All targets in OG5_134971 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus granulosus | Mastin | plasminogen activator, urokinase | 414 aa | 340 aa | 24.4 % |
| Echinococcus granulosus | transmembrane protease serine 3 | elastase, neutrophil expressed | 267 aa | 236 aa | 27.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0649 | 1 | 1 | |
| Onchocerca volvulus | Peroxidase homolog | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0649 | 1 | 1 |
| Toxoplasma gondii | PAN domain-containing protein | 0.0356 | 0.3338 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0649 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0649 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0649 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0649 | 1 | 1 |
| Echinococcus multilocularis | peroxidasin | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0649 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0649 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0649 | 1 | 1 |
| Giardia lamblia | High cysteine protein | 0.021 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Toxoplasma gondii | PAN domain-containing protein | 0.0356 | 0.3338 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Echinococcus granulosus | peroxidasin | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Brugia malayi | Peroxidasin | 0.0649 | 1 | 1 |
| Onchocerca volvulus | 0.0649 | 1 | 1 | |
| Brugia malayi | Blistered cuticle protein 3 | 0.0649 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0649 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0649 | 1 | 1 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0649 | 1 | 1 |
| Onchocerca volvulus | 0.0649 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Inhibition of pig kidney aminopeptidase M at 55 uM | ChEMBL. | 17850059 | |
| Activity (binding) | 0 | Inhibition of pig kidney aminopeptidase M at 55 uM | ChEMBL. | 17850059 |
| IC50 (binding) | = 190 nM | Inhibition of human pancreatic chymotrypsin | ChEMBL. | 17850059 |
| IC50 (binding) | = 3100 nM | Inhibition of human urokinase | ChEMBL. | 17850059 |
| IC50 (binding) | = 3100 nM | Inhibition of human urokinase | ChEMBL. | 17850059 |
| IC50 (binding) | = 4300 nM | Inhibition of human thrombin | ChEMBL. | 17850059 |
| IC50 (binding) | = 4300 nM | Inhibition of human thrombin | ChEMBL. | 17850059 |
| IC50 (binding) | = 6100 nM | Inhibition of human plasma kallikrein | ChEMBL. | 17850059 |
| IC50 (binding) | = 6100 nM | Inhibition of human plasma kallikrein | ChEMBL. | 17850059 |
| Ki (binding) | = 28 nM | Inhibition of human NE | ChEMBL. | 17850059 |
| Ki (binding) | = 28 nM | Inhibition of human NE | ChEMBL. | 17850059 |
| t1/2 | = 0.1 hr | Chemical stability in aqueous buffer at PH 7.3 by spontaneous hydrolysis | ChEMBL. | 17850059 |
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: CHEMBL244939
- PubChem: 699665
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.