Compound Detail
CHEMBL2017980
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CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(O)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL2017980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIABWJWBDLOQQY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
2.71
ALogP
6
HBA
1
HBD
107.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 78.0 | nM | 7.11 | Displacement of [3H]oxytocin from human oxytocin receptor after 1.5 hrs by liqui... | 22425346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22425346 | 10.1016/j.bmc.2012.02.019 | Oxytocin receptor | 1 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | Vasopressin V1a receptor | 1 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | Vasopressin V1b receptor | 1 |
| 22425346 | 10.1016/j.bmc.2012.02.019 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine