Compound Detail
CHEMBL194584
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CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(S(C)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL194584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHZOYUVTLFMYFT-TWJOJJKGSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
2.81
ALogP
5
HBA
2
HBD
112.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 60.0 | ng.hr.mL-1 | Rattus norvegicus |
| F | 3.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]oxytocin from human Oxytocin receptor | 16250654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250654 | 10.1021/jm050557v | ADMET | 5 |
| 16250654 | 10.1021/jm050557v | Oxytocin receptor | 1 |
| 16250654 | 10.1021/jm050557v | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine