Compound Detail
CHEMBL272816
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COC[C@H]1OC(=O)/C(=C/N(CCCN(C)C)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
Basic Information
| ChEMBL ID | CHEMBL272816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBBHCNMUMLCMNO-LYLYLSJDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
3.30
ALogP
10
HBA
2
HBD
125.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.09 | 6.09 | 816.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.04 | 6.04 | 919.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 9.6 | nM | 8.02 | Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluor... | 18269228 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 816.0 | nM | 6.09 | Inhibition of mTOR | 18269228 |
| LNCaP | IC50 | = | 919.0 | nM | 6.04 | Growth inhibition of human LNCap cells | 18269228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine