Compound Detail
CHEMBL4173255
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COc1cc(CN2CCN(c3ccccc3CC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4173255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJPJUNUPGWKCRW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
4.59
ALogP
8
HBA
1
HBD
75.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.17 | 5.17 | 6807.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 6807.0 | nM | 5.17 | 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