Compound Detail
CHEMBL166642
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CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC
Basic Information
| ChEMBL ID | CHEMBL166642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHFHYKWFJZHFOV-QPPOEDLTSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
730.0
MW (Da)
3.55
ALogP
13
HBA
3
HBD
154.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.12
EC50 1 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Motilin receptor CHEMBL2203 | IC50 | 8.12 | 7.76 | 7.6 | 2 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 7.71 | 7.71 | 19.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Motilin receptor | IC50 | = | 7.586 | nM | 8.12 | Compound was tested for in vitro motilin receptor binding affinity | - |
| Oryctolagus cuniculus | EC50 | = | 19.5 | nM | 7.71 | Compound was tested for the in vitro smooth muscle contractile activity | - |
| Motilin receptor | IC50 | = | 39.81 | nM | 7.4 | Compound was tested for in vitro motilin receptor binding affinity after treatme... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00122-A | Motilin receptor | 2 |
| - | 10.1016/0960-894X(95)00122-A | Oryctolagus cuniculus | 1 |
| - | 10.1016/0960-894X(95)00122-A | Bacillus subtilis | 1 |
| - | 10.1016/0960-894X(95)00122-A | Streptococcus pneumoniae | 1 |
| - | 10.1016/0960-894X(95)00122-A | Staphylococcus aureus | 1 |
| - | 10.1016/0960-894X(95)00122-A | Escherichia coli | 1 |
| - | 10.1016/0960-894X(95)00122-A | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine