Compound Detail
CHEMBL26966
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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)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL26966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTTLXGDLSXWDJI-QPPOEDLTSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
730.0
MW (Da)
3.28
ALogP
13
HBA
4
HBD
165.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.5
EC50 2 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Motilin receptor CHEMBL5306 | IC50 | 8.5 | 7.51 | 3.2 | 4 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 7.32 | 7.32 | 47.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Motilin receptor | IC50 | = | 3.162 | nM | 8.5 | In vitro binding affinity towards motilin receptor was determined in rabbit smal... | - |
| Motilin receptor | IC50 | = | 3.162 | nM | 8.5 | Concentration required for in vitro motilin receptor binding, expressed as negat... | - |
| Oryctolagus cuniculus | EC50 | = | 47.86 | nM | 7.32 | In vitro contractile activity was measured in the rabbit duodenum preparation | - |
| Oryctolagus cuniculus | EC50 | = | 47.86 | nM | 7.32 | Concentration required for in vitro smooth muscle contractile activity of the co... | - |
| Motilin receptor | IC50 | = | 302.0 | nM | 6.52 | In vitro binding affinity towards motilin receptor was determined after treatmen... | - |
| Motilin receptor | IC50 | = | 302.0 | nM | 6.52 | Concentration required for in vitro acid stability with hydrochloric acid soluti... | - |
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)80359-0 | Motilin receptor | 2 |
| - | 10.1016/S0960-894X(01)80359-0 | 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 |
| - | 10.1016/S0960-894X(01)80359-0 | Oryctolagus cuniculus | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Bacillus subtilis | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Streptococcus pneumoniae | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Staphylococcus aureus | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Escherichia coli | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine