Compound Detail
CHEMBL3763174
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COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3763174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMDBRPIWAAFYSL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
4.80
ALogP
8
HBA
1
HBD
75.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.71 | 6.71 | 194.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 195.0 | nM | 6.71 | Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in... | 26741855 |
| Vasopressin V1a receptor | Ki | = | 194.7 | nM | 6.71 | Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed i... | 29126725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26741855 | 10.1016/j.ejmech.2015.11.050 | Oxytocin receptor | 3 |
| 26741855 | 10.1016/j.ejmech.2015.11.050 | Vasopressin V1a receptor | 3 |
| 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