Compound Detail
CHEMBL300004
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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL300004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFVYXJKGJMUGRG-KJPZRSJGSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
715.9
MW (Da)
2.89
ALogP
13
HBA
4
HBD
165.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.47
EC50 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Motilin receptor CHEMBL2203 | IC50 | 8.47 | 7.56 | 3.4 | 2 |
| Motilin receptor CHEMBL5306 | IC50 | 8.47 | 7.56 | 3.4 | 2 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 7.38 | 7.38 | 41.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Motilin receptor | IC50 | = | 3.388 | nM | 8.47 | Compound was tested for in vitro motilin receptor binding affinity | - |
| Motilin receptor | IC50 | = | 3.388 | nM | 8.47 | Concentration required for in vitro motilin receptor binding, expressed as negat... | - |
| Oryctolagus cuniculus | EC50 | = | 41.69 | nM | 7.38 | Compound was tested for the in vitro smooth muscle contractile activity | - |
| Oryctolagus cuniculus | EC50 | = | 41.69 | nM | 7.38 | Concentration required for in vitro smooth muscle contractile activity of the co... | - |
| Motilin receptor | IC50 | = | 223.87 | nM | 6.65 | Compound was tested for in vitro motilin receptor binding affinity after treatme... | - |
| Motilin receptor | IC50 | = | 223.87 | nM | 6.65 | Concentration required for in vitro acid stability with hydrochloric acid soluti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058577 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5058577 | U2OS | 304 |
| - | 10.6019/CHEMBL5058577 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5724801 | U2OS | 304 |
| - | 10.6019/CHEMBL5724801 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5724801 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 8 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 8 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 8 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 8 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 8 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 8 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 8 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 6 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 4 |
Data from ChEMBL 36 via Core Engine