Compound Detail
CHEMBL456263
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Basic Information
| ChEMBL ID | CHEMBL456263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNURBBYUBWBREM-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
3.90
ALogP
7
HBA
0
HBD
90.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 9.1 | 8.3467 | 0.8 | 3 |
| Vasopressin V1b receptor CHEMBL1921 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 7.2 | 7.2 | 63.1 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 4.9 | 4.9 | 12589.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 0.7943 | nM | 9.1 | Displacement of 3H-oxytocin from human recombinant oxytocin receptor expressed i... | 19081251 |
| Oxytocin receptor | Ki | = | 9.1 | nM | 8.04 | Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue | 20550119 |
| Oxytocin receptor | Ki | = | 12.59 | nM | 7.9 | Binding affinity to human recombinant oxytocin receptor expressed in CHO cells b... | 19081251 |
| Vasopressin V1b receptor | Ki | = | 31.62 | nM | 7.5 | Binding affinity to vasopressin V1b receptor by filtration assay | 19081251 |
| Vasopressin V1a receptor | Ki | = | 63.1 | nM | 7.2 | Binding affinity to vasopressin V1a receptor by filtration assay | 19081251 |
| Vasopressin V2 receptor | Ki | = | 12589.25 | nM | 4.9 | Binding affinity to vasopressin V2 receptor by filtration assay | 19081251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19081251 | 10.1016/j.bmcl.2008.11.018 | Cytochrome P450 3A4 | 2 |
| 19081251 | 10.1016/j.bmcl.2008.11.018 | Oxytocin receptor | 2 |
| 20550119 | 10.1021/jm901812z | Unchecked | 2 |
| 19081251 | 10.1016/j.bmcl.2008.11.018 | Vasopressin V1b receptor | 1 |
| 19081251 | 10.1016/j.bmcl.2008.11.018 | Vasopressin V2 receptor | 1 |
| 19081251 | 10.1016/j.bmcl.2008.11.018 | No relevant target | 1 |
| 19081251 | 10.1016/j.bmcl.2008.11.018 | Cytochrome P450 1A2 | 1 |
| 19081251 | 10.1016/j.bmcl.2008.11.018 | Cytochrome P450 2D6 | 1 |
| 19081251 | 10.1016/j.bmcl.2008.11.018 | Cytochrome P450 2C19 | 1 |
| 19081251 | 10.1016/j.bmcl.2008.11.018 | Cytochrome P450 2C9 | 1 |
| 19081251 | 10.1016/j.bmcl.2008.11.018 | Vasopressin V1a receptor | 1 |
| 20550119 | 10.1021/jm901812z | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine