Compound Detail
CHEMBL450152
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C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL450152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVTXSOUPDUVALO-MJDVJXEKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
584.9
MW (Da)
8.04
ALogP
2
HBA
3
HBD
82.2
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-glucosidase CHEMBL5291954 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-glucosidase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alp... | 38599295 |
| Alpha glucosidase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of alpha glucosidase (unknown origin) measured after 60 mins | 38107170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18752941 | 10.1016/j.bmcl.2008.08.003 | PA-1 | 1 |
| 18752941 | 10.1016/j.bmcl.2008.08.003 | DU-145 | 1 |
| 18752941 | 10.1016/j.bmcl.2008.08.003 | SW-620 | 1 |
| 18752941 | 10.1016/j.bmcl.2008.08.003 | HBL-100 | 1 |
| 18752941 | 10.1016/j.bmcl.2008.08.003 | MIA PaCa-2 | 1 |
| 18752941 | 10.1016/j.bmcl.2008.08.003 | A549 | 1 |
| 18752941 | 10.1016/j.bmcl.2008.08.003 | K562 | 1 |
| 18752941 | 10.1016/j.bmcl.2008.08.003 | NIH3T3 | 1 |
| 38107170 | 10.1039/d3md00560g | Alpha glucosidase | 1 |
| 38599295 | 10.1016/j.bmcl.2024.129736 | Alpha-glucosidase | 1 |
Data from ChEMBL 36 via Core Engine