Compound Detail
CHEMBL194922
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Cc1ccc([C@@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL194922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISAYVWZUNKTFRK-CYXNTTPDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
3.72
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 7.3 | 7.3 | 50.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 50.12 | nM | 7.3 | Displacement of [3H]oxytocin from human Oxytocin receptor | 16250654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250654 | 10.1021/jm050557v | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine