Compound Detail
CHEMBL13513
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COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)CC1
Basic Information
| ChEMBL ID | CHEMBL13513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXVZXRZMWGYXMQ-DJOOALQISA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
2.99
ALogP
6
HBA
0
HBD
82.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.78 | 7.775 | 16.7 | 2 |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.3 | 6.3 | 506.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16.7 | nM | 7.78 | Inhibition of bovine Phosphatidylinositol 3-kinase | - |
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | In vitro inhibitory activity against Phosphatidylinositol 3-Kinase | 8676346 |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of VPS34 (unknown origin) | 36283182 |
| Rattus norvegicus | IC50 | = | 506.0 | nM | 6.3 | Compound was evaluated for inhibitory activity against bone resorption in avian ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676346 | 10.1021/jm950619p | Mus musculus | 2 |
| 8676346 | 10.1021/jm950619p | Unchecked | 1 |
| - | 10.1016/0960-894X(95)00291-Z | Rattus norvegicus | 1 |
| - | 10.1016/0960-894X(95)00291-Z | Unchecked | 1 |
| 36283182 | 10.1016/j.ejmech.2022.114846 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | 1 |
Data from ChEMBL 36 via Core Engine