Compound Detail
CHEMBL30910
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
O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5cccc(F)c54)CC3)ccc2o1
Basic Information
| ChEMBL ID | CHEMBL30910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGOLTKVLJUZLJV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
626.6
MW (Da)
4.83
ALogP
7
HBA
1
HBD
114.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.1 | 8.1 | 7.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 67.0 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 7.943 | nM | 8.1 | Displacement of 3[H]oxytocin from human oxytocin receptor | 11992787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Rattus norvegicus | 3 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine