Compound Detail
CHEMBL317641
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CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](Oc2ccc(=O)[nH]n2)[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL317641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQBYFBPMNLZUEN-ZBFHGGJFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
347.3
MW (Da)
1.72
ALogP
7
HBA
2
HBD
127.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sus scrofa CHEMBL613488 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sus scrofa | IC50 | = | 20.0 | nM | 7.7 | Relaxing effect determined by measuring inhibition of acetylcholine-induced cont... | 1920358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1920358 | 10.1021/jm00114a017 | Sus scrofa | 1 |
| 1920358 | 10.1021/jm00114a017 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine