Compound Detail
CHEMBL4162565
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Cn1ncc2c1Nc1ccccc1N(C(=O)Cc1cccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)c1)C2
Basic Information
| ChEMBL ID | CHEMBL4162565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJFQESWUILRMGI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
3.99
ALogP
8
HBA
3
HBD
97.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.19 | 6.19 | 642.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 642.8 | nM | 6.19 | Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed i... | 29126725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29126725 | 10.1016/j.ejmech.2017.10.059 | Oxytocin receptor | 3 |
| 29126725 | 10.1016/j.ejmech.2017.10.059 | Vasopressin V1a receptor | 3 |
Data from ChEMBL 36 via Core Engine