Compound Detail
CHEMBL5207885
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O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5207885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPMKYYVRVBLUEY-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
6.19
ALogP
5
HBA
1
HBD
65.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.64
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 4.3 | nM | 8.37 | Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in H... | 35579344 |
| Vasopressin V2 receptor | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity at human V2 receptor expressed in CHO cells assessed as inhi... | 35579344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35579344 | 10.1021/acs.jmedchem.2c00567 | Vasopressin V2 receptor | 2 |
Data from ChEMBL 36 via Core Engine