Compound Detail
CHEMBL168276
3,5-DINITROCATECHOL (OR-486) Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL168276 |
| Name | 3,5-DINITROCATECHOL (OR-486) |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDCDWNDTNSWDFJ-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
200.1
MW (Da)
0.91
ALogP
6
HBA
2
HBD
126.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.92
EC50 2 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 7.92 | 7.92 | 12.0 | 2 |
| Transthyretin CHEMBL3194 | IC50 | 6.13 | 6.13 | 741.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.13 | 6.13 | 741.0 | 1 |
| G-protein coupled receptor 35 CHEMBL1293267 | EC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 12.0 | nM | 7.92 | In vitro inhibitory activity against catechol O-methyltransferase of rat brain u... | 2704029 |
| Catechol O-methyltransferase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of rat brain COMT using pyrocatechol as substrate by radiometric assa... | 37054761 |
| Transthyretin | IC50 | = | 741.0 | nM | 6.13 | FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 smal... | - |
| Unchecked | IC50 | = | 741.0 | nM | 6.13 | The FP assay: The FP assay was then adapted for HTS and used to screen a 120,00... | - |
| Transthyretin | IC50 | = | 741.0 | nM | 6.13 | Fluorescence Polarization Binding Assay: Table 3: The FP assay was then adapted ... | - |
| G-protein coupled receptor 35 | EC50 | = | 22000.0 | nM | 4.66 | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole ce... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20210G | G-protein coupled receptor 35 | 6 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 37054761 | 10.1016/j.bmcl.2023.129286 | Catechol O-methyltransferase | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 2704029 | 10.1021/jm00124a017 | Catechol O-methyltransferase | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine