Compound Detail
CHEMBL5208751
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CCN1CCN(CCCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL5208751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGOOYOFDSPJDBT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
601.8
MW (Da)
6.49
ALogP
5
HBA
1
HBD
59.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.05
IC50 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.83 | 6.83 | 147.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1025.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 852.44 | nM | Mus musculus |
| T1/2 | 0.095 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 9.0 | nM | 8.05 | Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in H... | 35579344 |
| Vasopressin V2 receptor | IC50 | = | 9.2 | nM | 8.04 | Antagonist activity at human V2 receptor expressed in CHO cells assessed as inhi... | 35579344 |
| Vasopressin V1a receptor | Ki | = | 147.0 | nM | 6.83 | Displacement of [3H]-vasopressin from human V1A receptor expressed in CHO cells ... | 35579344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35579344 | 10.1021/acs.jmedchem.2c00567 | ADMET | 8 |
| 35579344 | 10.1021/acs.jmedchem.2c00567 | Mus musculus | 6 |
| 35579344 | 10.1021/acs.jmedchem.2c00567 | Unchecked | 4 |
| 35579344 | 10.1021/acs.jmedchem.2c00567 | Vasopressin V2 receptor | 3 |
| 35579344 | 10.1021/acs.jmedchem.2c00567 | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine