Compound Detail
CHEMBL1244
3,4-DIHYDROXY-5-NITROBENZALDEHYDE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1244 |
| Name | 3,4-DIHYDROXY-5-NITROBENZALDEHYDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBFJODMCHICIAA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names
Molecular Properties
183.1
MW (Da)
0.82
ALogP
5
HBA
2
HBD
100.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Catechol O-methyltransferase CHEMBL2176837 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 24.0 | nM | 7.62 | In vitro inhibitory activity against catechol O-methyltransferase of rat brain u... | 2704029 |
| Catechol O-methyltransferase | IC50 | = | 2000.0 | nM | 5.7 | In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partial... | 1469689 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Bovine milk XO using xanthine as substrate assessed as decrease in... | 37974965 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of XO (unknown origin) using xanthine as substrate measured after 1 t... | 37974965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1469689 | 10.1021/jm00102a011 | Catechol O-methyltransferase | 4 |
| 37974965 | 10.1039/d3md00316g | Xanthine dehydrogenase/oxidase | 2 |
| 2704029 | 10.1021/jm00124a017 | Catechol O-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine