Compound Detail
CHEMBL130695
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COC(=O)C[C@@]1(O)CC2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL130695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISEZDXIGVXIORK-RBCOLISLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.50
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Vasopressin receptor CHEMBL2096622 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | IC50 | = | 350.0 | nM | 6.46 | Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine... | 1331449 |
| Vasopressin receptor | IC50 | = | 10000.0 | nM | 5.0 | 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