Compound Detail
CHEMBL286771
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O=C(c1ccc2oc(-c3cncc(Cn4cc(C(F)(F)F)ccc4=O)c3)cc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL286771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMDCSHBMEQSQKK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
628.6
MW (Da)
6.49
ALogP
7
HBA
0
HBD
97.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 7.2 | 7.2 | 63.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5400.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 41.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 63.1 | nM | 7.2 | 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 | Rattus norvegicus | 4 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Oxytocin receptor | 2 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine