Compound Detail
CHEMBL513488
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Cc1nc(C(C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1
Basic Information
| ChEMBL ID | CHEMBL513488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDBUNSHQNIFGRK-YOQGVNIDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
2.04
ALogP
6
HBA
1
HBD
105.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 3.0 | nM | 8.52 | Antagonist activity at human cloned oxytocin receptor by cell based beta lactama... | 18639455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18639455 | 10.1016/j.bmcl.2008.06.098 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine