Compound Detail
CHEMBL306416
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COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL306416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGXJHFJKJUSPCF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
604.7
MW (Da)
4.58
ALogP
7
HBA
0
HBD
98.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Oxytocin receptor CHEMBL3996 | Ki | 8.29 | 8.29 | 5.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 6945.82 | nM | Rattus norvegicus |
| Cmax | 6118.94 | nM | Rattus norvegicus |
| F | 84.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 1.183 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 1.1 | nM | 8.96 | Binding affinity for cloned human oxytocin receptor (OT-R) | 9622556 |
| Oxytocin receptor | Ki | = | 5.1 | nM | 8.29 | Binding affinity for rat oxytocin receptor (OT-R) | 9622556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622556 | 10.1021/jm9800797 | Rattus norvegicus | 6 |
| 9622556 | 10.1021/jm9800797 | Oxytocin receptor | 2 |
| 9622556 | 10.1021/jm9800797 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine