Compound Detail
CHEMBL3416881
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Basic Information
| ChEMBL ID | CHEMBL3416881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBGJLAOTFNDRDC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
451.9
MW (Da)
4.04
ALogP
4
HBA
0
HBD
54.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Vasopressin V1a receptor CHEMBL3414410 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in... | 25654260 |
| Vasopressin V1a receptor | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]-vasopressin from mouse vasopressin 1a receptor expressed in... | 25654260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25654260 | 10.1021/jm501745f | Vasopressin V1a receptor | 3 |
| 25654260 | 10.1021/jm501745f | Mus musculus | 2 |
| 25654260 | 10.1021/jm501745f | Unchecked | 2 |
| 25654260 | 10.1021/jm501745f | ADMET | 1 |
| 25654260 | 10.1021/jm501745f | Nucleic Acid | 1 |
| 25654260 | 10.1021/jm501745f | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine