Compound Detail
CHEMBL105514
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COc1cc(O[C@H](C)c2cc[n+]([O-])cc2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL105514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDEVBWPFXJVAJS-GOSISDBHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
521.5
MW (Da)
4.37
ALogP
6
HBA
0
HBD
95.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.13 | 8.13 | 7.3 | 1 |
| Oxytocin receptor CHEMBL3996 | Ki | 8.0 | 8.0 | 9.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 7.34 | nM | 8.13 | Binding affinity against cloned human oxytocin receptor from human embryonic kid... | 9873680 |
| Oxytocin receptor | Ki | = | 9.9 | nM | 8.0 | Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine | 9873680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873680 | 10.1016/s0960-894x(98)00568-x | Oxytocin receptor | 2 |
| 9873680 | 10.1016/s0960-894x(98)00568-x | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine