Compound Detail
CHEMBL69201
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COc1cc(OC2CCN(C3CCCc4c3ccc[n+]4[O-])CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL69201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRKWMUZMGMYCOJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
612.7
MW (Da)
5.01
ALogP
7
HBA
0
HBD
98.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Oxytocin receptor CHEMBL3996 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 7.0 | nM | 8.15 | Binding affinity for cloned human oxytocin receptor (OT-R) | 9622556 |
| Oxytocin receptor | Ki | = | 20.0 | nM | 7.7 | Binding affinity for rat 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 |
Data from ChEMBL 36 via Core Engine