Compound Detail
CHEMBL2017979
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
COc1cc(OC2CCN(S(C)(=O)=O)CC2)ccc1CC(=O)N1CCC(N2C(=O)CCc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL2017979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAVRBEXAAWYPRQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
3.01
ALogP
6
HBA
0
HBD
96.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2016427 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Vasopressin V1a receptor CHEMBL2016428 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 18.0 | nM | 7.75 | Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs | 22425346 |
| Oxytocin receptor | Ki | = | 28.0 | nM | 7.55 | Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liqui... | 22425346 |
| Vasopressin V1a receptor | Ki | = | 78.0 | nM | 7.11 | Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 h... | 22425346 |
| Vasopressin V2 receptor | Ki | = | 3700.0 | nM | 5.43 | Displacement of [3H]-AVP from human vasopressin V2 receptor after 1.5 hrs by liq... | 22425346 |
| Vasopressin V1a receptor | Ki | = | 4800.0 | nM | 5.32 | Displacement of [3H]-AVP from human V1A receptor after 1.5 hrs by liquid scintil... | 22425346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22425346 | 10.1016/j.bmc.2012.02.019 | Oxytocin receptor | 2 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | Vasopressin V1a receptor | 2 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | Vasopressin V1b receptor | 1 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | Vasopressin V2 receptor | 1 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine