Compound Detail
CHEMBL285820
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Cn1ncc2c(=O)n(CC(=O)NCc3cc4cc(C(=O)N5CCC(N6C(=O)OCc7ccccc76)CC5)ccc4o3)cnc21
Basic Information
| ChEMBL ID | CHEMBL285820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCOHHOJGHALJFZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
595.6
MW (Da)
2.95
ALogP
10
HBA
1
HBD
144.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.9 | 8.9 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 36.0 | % | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 1.259 | nM | 8.9 | Displacement of 3[H]oxytocin from human oxytocin receptor | 11992787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Canis familiaris | 3 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine