Compound Detail
CHEMBL289955
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CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
Basic Information
| ChEMBL ID | CHEMBL289955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMFHRRZPSVILFQ-VJSOZDCOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
740.0
MW (Da)
5.56
ALogP
12
HBA
1
HBD
131.4
PSA (Ų)
0.30
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.75
EC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Motilin receptor CHEMBL5306 | IC50 | 8.75 | 8.675 | 1.8 | 2 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 8.21 | 8.21 | 6.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Motilin receptor | IC50 | = | 1.778 | nM | 8.75 | In vitro binding affinity towards motilin receptor was determined after treatmen... | - |
| Motilin receptor | IC50 | = | 2.512 | nM | 8.6 | In vitro binding affinity towards motilin receptor was determined in rabbit smal... | - |
| Oryctolagus cuniculus | EC50 | = | 6.166 | nM | 8.21 | In vitro contractile activity was measured in the rabbit duodenum preparation | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80583-7 | Motilin receptor | 2 |
| - | 10.1016/S0960-894X(01)80583-7 | Canis familiaris | 2 |
| - | 10.1016/S0960-894X(01)80583-7 | Oryctolagus cuniculus | 1 |
| - | 10.1016/S0960-894X(01)80583-7 | Bacillus subtilis | 1 |
| - | 10.1016/S0960-894X(01)80583-7 | Streptococcus pneumoniae | 1 |
| - | 10.1016/S0960-894X(01)80583-7 | Staphylococcus aureus | 1 |
| - | 10.1016/S0960-894X(01)80583-7 | Escherichia coli | 1 |
| - | 10.1016/S0960-894X(01)80583-7 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine