Compound Detail
CHEMBL105673
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COc1cc(O[C@@H](C)c2ccncc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL105673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBQFEXQGZPKVGQ-IBGZPJMESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.99
ALogP
6
HBA
0
HBD
81.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 160.0 | nM | 6.8 | Binding affinity against cloned human oxytocin receptor from human embryonic kid... | 9873680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873680 | 10.1016/s0960-894x(98)00568-x | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine