Compound Detail
CHEMBL372128
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COc1ccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL372128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSWCVLDQIJQHMC-TWJOJJKGSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
3.81
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.60
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 101.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 2.512 | nM | 8.6 | Displacement of [3H]oxytocin from human Oxytocin receptor | 16250654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250654 | 10.1021/jm050557v | Oxytocin receptor | 1 |
| 16250654 | 10.1021/jm050557v | ADMET | 1 |
| 16250654 | 10.1021/jm050557v | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine