Compound Detail
CHEMBL314908
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Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCCCN1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL314908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXBPJUYRBLIWDN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.8
MW (Da)
7.66
ALogP
6
HBA
0
HBD
46.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 7.41 | 7.41 | 39.4 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 39.4 | nM | 7.41 | Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CH... | 12036368 |
| Vasopressin V2 receptor | Ki | = | 14300.0 | nM | 4.84 | Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO... | 12036368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036368 | 10.1021/jm010544r | Vasopressin V1a receptor | 1 |
| 12036368 | 10.1021/jm010544r | Vasopressin V2 receptor | 1 |
| 12036368 | 10.1021/jm010544r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine