Compound Detail
CHEMBL341490
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Basic Information
| ChEMBL ID | CHEMBL341490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRVIZJNFYYAUKC-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
339.5
MW (Da)
3.74
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Ki 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Oxytocin receptor CHEMBL3996 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Oxytocin receptor CHEMBL3996 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 5.01 | 5.01 | 9800.0 | 1 |
| Vasopressin receptor CHEMBL2096622 | IC50 | 4.46 | 4.23 | 35000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 1000.0 | nM | 6.0 | Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue | 20550119 |
| Oxytocin receptor | Ki | = | 1600.0 | nM | 5.8 | Displacement of [3H]-oxytocin from oxytocin receptor in rat uterus tissue | 20550119 |
| Oxytocin receptor | IC50 | = | 4000.0 | nM | 5.4 | Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine... | 1331449 |
| Vasopressin V1a receptor | Ki | = | 9800.0 | nM | 5.01 | Displacement of [3H]vasopressin from vasopressin V1a receptor in rat liver tissu... | 20550119 |
| Vasopressin receptor | IC50 | = | 35000.0 | nM | 4.46 | Half-maximal inhibition of binding of [3H]vasopressin to vasopressin receptor 1 ... | 1331449 |
| Vasopressin receptor | IC50 | = | 100000.0 | nM | 4.0 | Half-maximal inhibition of binding of [3H]- vasopressin to the vasopressin recep... | 1331449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331449 | 10.1021/jm00099a020 | Vasopressin receptor | 2 |
| 20550119 | 10.1021/jm901812z | Oxytocin receptor | 2 |
| 1331449 | 10.1021/jm00099a020 | Oxytocin receptor | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V1a receptor | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine