Compound Detail
CHEMBL302128
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COc1cc(OC2CCN(c3cccc4ncccc34)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL302128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOOICCRJVWNRTH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
6.19
ALogP
7
HBA
0
HBD
84.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 2.3 | nM | 8.64 | Binding affinity for cloned human oxytocin receptor (OT-R) | 9622556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622556 | 10.1021/jm9800797 | Oxytocin receptor | 2 |
Data from ChEMBL 36 via Core Engine