Compound Detail
CHEMBL128489
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CC(C)CC1NC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
Basic Information
| ChEMBL ID | CHEMBL128489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSSKQQUKMAAQJL-FNZAGENKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.8
MW (Da)
4.46
ALogP
4
HBA
1
HBD
86.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| Vasopressin V1 receptor CHEMBL2095221 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | IC50 | = | 92.0 | nM | 7.04 | Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in ... | 8258821 |
| Vasopressin V1 receptor | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of radioligand [3H]AVP binding to the vasopressin V1 receptor in rat ... | 8258821 |
| Vasopressin V2 receptor | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat... | 8258821 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8258821 | 10.1021/jm00077a002 | Oxytocin receptor | 1 |
| 8258821 | 10.1021/jm00077a002 | Vasopressin V1 receptor | 1 |
| 8258821 | 10.1021/jm00077a002 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine