Compound Detail
CHEMBL115277
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COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(OC(C)=O)c1O2
Basic Information
| ChEMBL ID | CHEMBL115277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKZIYLVZONHALO-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.04
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | IC50 | = | 5000.0 | nM | 5.3 | Compound was tested for its ability to inhibit binding of Oxytocin to its Oxytoc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80905-7 | Oxytocin receptor | 1 |
| - | 10.1016/S0960-894X(01)80905-7 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine