Compound Detail
CHEMBL379192
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CNC(=O)[C@@H](c1ccc(F)cc1F)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
Basic Information
| ChEMBL ID | CHEMBL379192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHSQMVFEBBDVTO-DNVJHFABSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
2.91
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 9.4 | 9.4 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 82.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 3690.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 11.0 | % | Canis lupus familiaris |
| F | 98.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]oxytocin from human OTR | 16821776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821776 | 10.1021/jm060073e | Canis familiaris | 3 |
| 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