Compound Detail
CHEMBL5070261
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Basic Information
| ChEMBL ID | CHEMBL5070261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKXUAADXAUNSRR-HTICZQJRSA-N |
2
Targets
5
Activities
2
Assay Types
17
PK Parameters
9
Publications
0
Known Names
Molecular Properties
410.9
MW (Da)
3.88
ALogP
6
HBA
1
HBD
73.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.52 | 9.52 | 0.3 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 8.96 | 8.96 | 1.1 | 2 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 6.33 | 6.33 | 470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 359.96 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 368.59 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 197.65 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 38.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 6.3 | mL.min-1.g-1 | Mus musculus |
| CL | 0.0004 | mL.min-1.kg-1 | Homo sapiens |
| CL | 17.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 469.0 | nM | Rattus norvegicus |
| Cmax | 403.0 | nM | Rattus norvegicus |
| Cmax | 190.0 | nM | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 1.43 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in h... | 34255509 |
| Vasopressin V1a receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition c... | 38165765 |
| Vasopressin V1a receptor | IC50 | = | 1.1 | nM | 8.96 | Inhibition of human V1A receptor expressed in human 1321N1 cells assessed as cal... | 34255509 |
| Vasopressin V1a receptor | IC50 | = | 1.1 | nM | 8.96 | Antagonist activity at human V1A receptor expressed in human 1321N1 cells assess... | 38165765 |
| Vasopressin V2 receptor | Ki | = | 470.0 | nM | 6.33 | Displacement of [3H]-arginine-vasopressin from human V2 receptor expressed in hu... | 34255509 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38165765 | 10.1021/acs.jmedchem.3c01868 | ADMET | 17 |
| 34255509 | 10.1021/acs.jmedchem.1c00863 | ADMET | 5 |
| 34255509 | 10.1021/acs.jmedchem.1c00863 | Vasopressin V1a receptor | 2 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Vasopressin V1a receptor | 2 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Unchecked | 2 |
| 34255509 | 10.1021/acs.jmedchem.1c00863 | No relevant target | 1 |
| 34255509 | 10.1021/acs.jmedchem.1c00863 | Vasopressin V2 receptor | 1 |
| 34255509 | 10.1021/acs.jmedchem.1c00863 | Unchecked | 1 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine