Compound Detail
CHEMBL66931
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COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL66931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWGAPXFPGXOKLD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
640.7
MW (Da)
5.15
ALogP
7
HBA
0
HBD
98.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 4058.31 | nM | Rattus norvegicus |
| F | 82.0 | % | Rattus norvegicus |
| T1/2 | 1.433 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 1.4 | nM | 8.85 | Binding affinity for cloned human oxytocin receptor (OT-R) | 9622556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622556 | 10.1021/jm9800797 | Oxytocin receptor | 2 |
| 9622556 | 10.1021/jm9800797 | Rattus norvegicus | 2 |
| 9622556 | 10.1021/jm9800797 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine