Compound Detail
CHEMBL5169868
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Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCN3CCOCC3)c3cc(Cl)ccc32)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL5169868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTQJPPAFCJPVEM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
561.1
MW (Da)
5.61
ALogP
5
HBA
2
HBD
73.9
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.16 | 8.16 | 6.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 544.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1210.06 | nM | Mus musculus |
| T1/2 | 0.47 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 6.9 | nM | 8.16 | Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) exp... | 35363466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35363466 | 10.1021/acs.jmedchem.2c00011 | ADMET | 7 |
| 35363466 | 10.1021/acs.jmedchem.2c00011 | Vasopressin V2 receptor | 4 |
| 35363466 | 10.1021/acs.jmedchem.2c00011 | Mus musculus | 2 |
| 35363466 | 10.1021/acs.jmedchem.2c00011 | Unchecked | 1 |
| 35363466 | 10.1021/acs.jmedchem.2c00011 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine