Compound Detail
CHEMBL86577
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Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL86577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEDYXWWEPBZLAH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
5.88
ALogP
6
HBA
0
HBD
63.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 7.2 | 7.2 | 62.7 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | Ki | 6.44 | 6.44 | 364.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 6.23 | 6.23 | 585.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 3.03 | nM | 8.52 | Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CH... | 12036368 |
| Vasopressin V1a receptor | Ki | = | 62.7 | nM | 7.2 | Binding affinity at Vasopressin V1a receptor, performed using [3H]AVP on rat liv... | 12036368 |
| Vasopressin V2 receptor | Ki | = | 364.0 | nM | 6.44 | Binding affinity at Vasopressin V2 receptor, performed using [3H]AVP on rat kidn... | 12036368 |
| Vasopressin V2 receptor | Ki | = | 585.0 | nM | 6.23 | 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 V2 receptor | 3 |
| 12036368 | 10.1021/jm010544r | Vasopressin V1a receptor | 2 |
| 12036368 | 10.1021/jm010544r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine