Compound Detail
CHEMBL24526
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CC(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(OCC(F)(F)F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL24526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGSQHYIAUDIJTE-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
589.6
MW (Da)
4.71
ALogP
6
HBA
0
HBD
88.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.13 | 6.13 | 740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 570.0 | - | Rattus norvegicus |
| F | 19.0 | % | Rattus norvegicus |
| F | 19.0 | % | Rattus norvegicus |
| T1/2 | 0.27 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 0.71 | nM | 9.15 | Binding affinity for rat uterine oxytocin receptor (rOTr) | 10340620 |
| Oxytocin receptor | Ki | = | 1.4 | nM | 8.85 | Binding affinity for human oxytocin receptor | 10340620 |
| Vasopressin V1a receptor | Ki | = | 2.0 | nM | 8.7 | Binding affinity towards rat liver Vasopressin V1a receptor by using functional ... | 10340620 |
| Vasopressin V2 receptor | Ki | = | 130.0 | nM | 6.89 | Binding affinity towards cloned human Vasopressin V2 receptor by using functiona... | 10340620 |
| Vasopressin V2 receptor | Ki | = | 150.0 | nM | 6.82 | Binding affinity towards rat kidney Vasopressin V2 receptor by using functional ... | 10340620 |
| Vasopressin V1a receptor | Ki | = | 740.0 | nM | 6.13 | Binding affinity towards human Vasopressin V1a receptor by using functional assa... | 10340620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10340620 | 10.1016/s0960-894x(99)00181-x | Rattus norvegicus | 6 |
| 10340620 | 10.1016/s0960-894x(99)00181-x | Oxytocin receptor | 2 |
| 10340620 | 10.1016/s0960-894x(99)00181-x | Vasopressin V1a receptor | 2 |
| 10340620 | 10.1016/s0960-894x(99)00181-x | Vasopressin V2 receptor | 2 |
Data from ChEMBL 36 via Core Engine