Compound Detail
CHEMBL208279
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COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CC[C@H](OC(=O)Cc3cc(=O)oc4cc(N(C)C)ccc34)[C@@]2(C)C[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL208279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVSXUCZWUUCHJC-IXTNMUCTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
659.7
MW (Da)
4.29
ALogP
12
HBA
0
HBD
151.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 6.16 | 6.16 | 695.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 695.0 | nM | 6.16 | Inhibition of PI3 kinase p110alpha/p85-alpha complex | 16464575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16464575 | 10.1016/j.bmcl.2006.01.091 | PI3-kinase p110-alpha/p85-alpha | 1 |
Data from ChEMBL 36 via Core Engine