Compound Detail
CHEMBL254339
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OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCOc1cccc(-c2cnn[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL254339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVQWHGULSMYMBF-CIAFKFPVSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
0.95
ALogP
8
HBA
5
HBD
135.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-glucosidase CHEMBL4412 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| MS-1 CHEMBL2366125 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 5.7 | 5.7 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-glucosidase | IC50 | = | 1150.0 | nM | 5.94 | Inhibition of alpha glucosidase from bacillus stearothermophilus | 18166456 |
| Unchecked | IC50 | = | 1150.0 | nM | 5.94 | Inhibition of Bacillus stearothermophilus alpha glucosidase | 18504133 |
| MS-1 | IC50 | = | 2000.0 | nM | 5.7 | Growth inhibition of mouse MS1 cells by MTT assay | 18166456 |
| HUVEC | IC50 | = | 2000.0 | nM | 5.7 | Growth inhibition of HUVEC cells by MTT assay | 18166456 |
| HUVEC | IC50 | = | 2000.0 | nM | 5.7 | Growth inhibition of HUVEC cells by MTT assay | 18504133 |
| ADMET | IC50 | = | 2000.0 | nM | 5.7 | Growth inhibition of mouse MS1 cells by MTT assay | 18504133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18504133 | 10.1016/j.bmc.2008.05.012 | Unchecked | 13 |
| 18504133 | 10.1016/j.bmc.2008.05.012 | Molecular identity unknown | 3 |
| 18504133 | 10.1016/j.bmc.2008.05.012 | ADMET | 2 |
| 18166456 | 10.1016/j.bmcl.2007.12.034 | Alpha-glucosidase | 1 |
| 18166456 | 10.1016/j.bmcl.2007.12.034 | Unchecked | 1 |
| 18166456 | 10.1016/j.bmcl.2007.12.034 | MS-1 | 1 |
| 18166456 | 10.1016/j.bmcl.2007.12.034 | HUVEC | 1 |
| 18166456 | 10.1016/j.bmcl.2007.12.034 | NON-PROTEIN TARGET | 1 |
| 18504133 | 10.1016/j.bmc.2008.05.012 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine