Compound Detail
CHEMBL281952
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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)C3(O[C@]1(C)[C@H](O)[C@H]3C)O2
Basic Information
| ChEMBL ID | CHEMBL281952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKAVHPRGGAUFDN-RGPNGSSDSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
715.9
MW (Da)
2.99
ALogP
13
HBA
3
HBD
154.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Motilin receptor CHEMBL2203 | IC50 | 6.81 | 6.79 | 154.9 | 2 |
| Motilin receptor CHEMBL5306 | IC50 | 6.81 | 6.79 | 154.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Motilin receptor | IC50 | = | 154.88 | nM | 6.81 | Compound was tested for in vitro motilin receptor binding affinity | - |
| Motilin receptor | IC50 | = | 154.88 | nM | 6.81 | Concentration required for in vitro motilin receptor binding, expressed as negat... | - |
| Motilin receptor | IC50 | = | 169.82 | nM | 6.77 | Compound was tested for in vitro motilin receptor binding affinity after treatme... | - |
| Motilin receptor | IC50 | = | 169.82 | nM | 6.77 | Concentration required for in vitro acid stability with hydrochloric acid soluti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00122-A | Motilin receptor | 2 |
| - | 10.1016/S0960-894X(01)80359-0 | Motilin receptor | 2 |
| - | 10.1016/0960-894X(95)00122-A | Oryctolagus cuniculus | 1 |
| - | 10.1016/0960-894X(95)00122-A | Canis familiaris | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Oryctolagus cuniculus | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine