Compound Detail
CHEMBL2391300
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL2391300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZRITFDAPBAXMY-SMAWTLEESA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
568.8
MW (Da)
1.78
ALogP
7
HBA
2
HBD
115.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.28
IC50 3 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Oxytocin receptor CHEMBL3996 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 6.74 | 6.74 | 181.0 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.21 | 6.21 | 620.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 5.2 | nM | 8.28 | Binding affinity to human OT receptor | 23270988 |
| Oxytocin receptor | IC50 | = | 9.2 | nM | 8.04 | Inhibition of rat uterus OT receptor | 23270988 |
| Vasopressin V2 receptor | Ki | = | 181.0 | nM | 6.74 | Binding affinity to human V2 receptor | 23270988 |
| Vasopressin V1a receptor | IC50 | = | 320.0 | nM | 6.5 | Inhibition of rat liver V1a receptor | 23270988 |
| Vasopressin V2 receptor | IC50 | = | 350.0 | nM | 6.46 | Inhibition of rat kidney V2 receptor | 23270988 |
| Vasopressin V1a receptor | Ki | = | 620.0 | nM | 6.21 | Binding affinity to human liver V1A receptor | 23270988 |
| Vasopressin V1b receptor | Ki | = | 1300.0 | nM | 5.89 | Binding affinity to V1B receptor (unknown origin) | 23270988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23270988 | 10.1016/j.bmcl.2012.10.116 | Vasopressin V1a receptor | 2 |
| 23270988 | 10.1016/j.bmcl.2012.10.116 | Vasopressin V2 receptor | 2 |
| 23270988 | 10.1016/j.bmcl.2012.10.116 | Oxytocin receptor | 2 |
| 23270988 | 10.1016/j.bmcl.2012.10.116 | Vasopressin V1b receptor | 1 |
Data from ChEMBL 36 via Core Engine