Compound Detail
CHEMBL340465
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CN1C(=O)C2(CCN(S(=O)(=O)C[C@]34CCC(CC3=O)C4(C)C)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL340465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPLLFPMXQQRORV-IJBYHRAESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
2.72
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Vasopressin receptor CHEMBL2096622 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | IC50 | = | 6500.0 | nM | 5.19 | Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine... | 1331449 |
| Vasopressin receptor | IC50 | = | 100000.0 | nM | 4.0 | Half-maximal inhibition of binding of [3H]vasopressin to vasopressin receptor 1 ... | 1331449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331449 | 10.1021/jm00099a020 | Vasopressin receptor | 2 |
| 1331449 | 10.1021/jm00099a020 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine