Compound Detail
CHEMBL1098724
MIQUELIANIN Enter ChEMBL ID:
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O=c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL1098724 |
| Name | MIQUELIANIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVSQVDMCBVZWGM-DHALZPNHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
-0.54
ALogP
12
HBA
8
HBD
210.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.08
Ki 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NADPH oxidase 4 CHEMBL1250375 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.39 | 5.39 | 4063.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NADPH oxidase 4 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H... | 20731357 |
| Alpha-2C adrenergic receptor | Ki | = | 4063.0 | nM | 5.39 | Binding affinity to adrenergic alpha2c receptor | 20408551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20731357 | 10.1021/jm1004368 | NADPH oxidase 4 | 3 |
| 20408551 | 10.1021/np1000329 | Rattus norvegicus | 1 |
| 20408551 | 10.1021/np1000329 | Alpha-2C adrenergic receptor | 1 |
| 20731357 | 10.1021/jm1004368 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine