Compound Detail
CHEMBL273832
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COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CC[C@H](O)[C@@]2(C)C[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL273832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLJORQYAOTYVQS-OGCOKEDGSA-N |
6
Targets
8
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
2.33
ALogP
8
HBA
1
HBD
112.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.3 | 0.5 | 3 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.71 | 6.71 | 193.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.83 | 5.83 | 1464.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.06667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | In vitro inhibitory activity against Phosphatidylinositol 3-Kinase | 8676346 |
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | Inhibition of bovine Phosphatidylinositol 3-kinase | - |
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | Inhibition of PI3K (unknown origin) | - |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of VPS34 (unknown origin) | 36283182 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 2.7 | nM | 8.57 | Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluor... | 18269228 |
| Rattus norvegicus | IC50 | = | 10.0 | nM | 8.0 | Compound was evaluated for inhibitory activity against bone resorption in avian ... | - |
| Serine/threonine-protein kinase mTOR | IC50 | = | 193.0 | nM | 6.71 | Inhibition of mTOR | 18269228 |
| LNCaP | IC50 | = | 1464.0 | nM | 5.83 | Growth inhibition of human LNCap cells | 18269228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676346 | 10.1021/jm950619p | Mus musculus | 2 |
| - | 10.1039/C2MD20044A | Unchecked | 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 |
| 18269228 | 10.1021/jm7012858 | Serine/threonine-protein kinase mTOR | 1 |
| 18269228 | 10.1021/jm7012858 | LNCaP | 1 |
| 18269228 | 10.1021/jm7012858 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 18269228 | 10.1021/jm7012858 | Mus musculus | 1 |
| 18269228 | 10.1021/jm7012858 | No relevant target | 1 |
| 36283182 | 10.1016/j.ejmech.2022.114846 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | 1 |
Data from ChEMBL 36 via Core Engine