Detailed information for compound 1868821
Basic information
Technical information
- TDR Targets ID: 1868821
- Name: 4-Methyl-2,6-dinitrophenol
- MW: 198.133 | Formula: C7H6N2O5
-
H donors: 1
H acceptors: 5
LogP: 2.14
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
- InChi: 1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3
- InChiKey: HOYRZHJJAHRMLL-UHFFFAOYSA-N
Network
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Synonyms
- 4-methyl-2,6-dinitro-phenol
- 609-93-8
- ST5308371
- 2,6-Dinitro-4-methylphenol
- 2,6-Dinitro-p-cresol
- DNPC
- Dinitro-p-cresol
- NSC33870
- Phenol, 4-methyl-2,6-dinitro-
- Victoria Orange
- Victoria Yellow
- WLN: WNR BQ E1 CNW
- 42115_FLUKA
- 227536_ALDRICH
- 3,5-Dinitro-4-hydroxytoluene
- 4-06-00-02152 (Beilstein Handbook Reference)
- AI3-24606
- BRN 1978786
- EINECS 210-203-8
- HSDB 5434
- NSC 33870
- Toluene, 3,5-dinitro-4-hydroxy-
- InChI=1/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H
- p-Cresol, 2,6-dinitro-
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | G protein-coupled receptor 35 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5 | 0.5 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.5 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.5 | 0.5 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.5 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.5 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation at 64 uM after 5 hrs by beta-lactamase reporter gene assay in presence of GPR35 antagonist ML-145 | ChEMBL. | No reference | |
| Activity (binding) | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution at 32 uM after 50 mins by resonant waveguide grating biosensor analysis in presence of GPR35 antagonist ML-145 | ChEMBL. | No reference | |
| Activity (binding) | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis | ChEMBL. | No reference | |
| EC50 (binding) | = 5.27 uM | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis | ChEMBL. | No reference |
| EC50 (binding) | = 36.4 uM | Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay | ChEMBL. | No reference |
| Efficacy (binding) | = 83 % | Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay relative to zaprinast | ChEMBL. | No reference |
| Efficacy (binding) | = 235 pM | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis relative to control | ChEMBL. | No reference |
| Potency (functional) | 9.7872 uM | PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.2247 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.3096 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.3096 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) | 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: CHEMBL3183545
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.