Compound Detail
CHEMBL30865
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Cc1c(C)n(C[C@H]2CCCN2S(C)(=O)=O)c2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc12
Basic Information
| ChEMBL ID | CHEMBL30865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAGWJWBUHITJMZ-RUZDIDTESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
4.44
ALogP
6
HBA
0
HBD
92.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 398.11 | nM | 6.4 | Ability to displace [3H]oxytocin from human OT receptor (hOT) | 11992786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992786 | 10.1016/s0960-894x(02)00159-2 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine