Compound Detail
CHEMBL339681
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CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2
Basic Information
| ChEMBL ID | CHEMBL339681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKVDTEPESVJNPJ-MTSQGGNFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
3.41
ALogP
4
HBA
2
HBD
94.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Vasopressin receptor CHEMBL2096622 | IC50 | 4.08 | 4.065 | 83000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | IC50 | = | 780.0 | nM | 6.11 | Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine... | 1331449 |
| Vasopressin receptor | IC50 | = | 83000.0 | nM | 4.08 | Half-maximal inhibition of binding of [3H]- vasopressin to the vasopressin recep... | 1331449 |
| Vasopressin receptor | IC50 | = | 89000.0 | nM | 4.05 | 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