Compound Detail
CHEMBL377315
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CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CC(O)C1)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL377315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAAHDXPPRHCZDL-UBFVSLLYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
2.37
ALogP
4
HBA
2
HBD
90.0
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 9.2 | 9.2 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 540.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 12.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 0.631 | nM | 9.2 | Displacement of [3H]oxytocin from human OTR | 16821776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821776 | 10.1021/jm060073e | Rattus norvegicus | 3 |
| 16821776 | 10.1021/jm060073e | No relevant target | 2 |
| 16821776 | 10.1021/jm060073e | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine